2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as pyrazolotriazines. These are compounds containing a pyrazolotriazine skeleton, which consists of a pyrazole fused to a triazine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Triazine is a 6-membered ring consisting of three carbon atoms and three nitrogen centers.

Pyrazolotriazines

Organic compounds

Organoheterocyclic compounds

Pyrazolotriazines

Calculated Property

kind Value Source
logP 3.45 ALOGPS
logS -4.4 ALOGPS
Water Solubility 1.56e-02 g/l ALOGPS
logP 4.43 ChemAxon
IUPAC Name 2-{[(4-chlorophenyl)methyl]amino}-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile ChemAxon
Traditional IUPAC Name 2-{[(4-chlorophenyl)methyl]amino}-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile ChemAxon
Molecular Weight 375.814 ChemAxon
Monoisotopic Weight 375.09992119 ChemAxon
SMILES ClC1=CC=C(CNC2=NC3=C(C=NN3C(NC3=CC=CC=C3)=N2)C#N)C=C1 ChemAxon
Molecular Formula C19H14ClN7 ChemAxon
InChI InChI=1S/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26) ChemAxon
InChIKey InChIKey=QCVULERVJOYHCP-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 90.93 ChemAxon
Refractivity 116.19 ChemAxon
Polarizability 37.94 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 13.26 ChemAxon
pKa (strongest basic) 1.68 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Casein kinase II subunit alpha : in Human