1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Phenylpyrazoles

Organic compounds

Organoheterocyclic compounds

Azoles

Pyrazoles

Calculated Property

kind Value Source
logP 3.64 ALOGPS
logS -4.2 ALOGPS
Water Solubility 1.98e-02 g/l ALOGPS
logP 4.4 ChemAxon
IUPAC Name 3-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-1-phenylurea ChemAxon
Traditional IUPAC Name 3-[2-(3-aminophenyl)-5-tert-butylpyrazol-3-yl]-1-phenylurea ChemAxon
Molecular Weight 349.4295 ChemAxon
Monoisotopic Weight 349.190260383 ChemAxon
SMILES CC(C)(C)C1=NN(C(NC(=O)NC2=CC=CC=C2)=C1)C1=CC=CC(N)=C1 ChemAxon
Molecular Formula C20H23N5O ChemAxon
InChI InChI=1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26) ChemAxon
InChIKey InChIKey=DHNYNLNKNQJSHF-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 84.97 ChemAxon
Refractivity 106.66 ChemAxon
Polarizability 37.77 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 11.55 ChemAxon
pKa (strongest basic) 4.3 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Proto-oncogene tyrosine-protein kinase Src : in Human