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

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 4.36 ALOGPS
logS -4.9 ALOGPS
Water Solubility 5.28e-03 g/l ALOGPS
logP 5.39 ChemAxon
IUPAC Name 3-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-1-(naphthalen-1-yl)urea ChemAxon
Traditional IUPAC Name 3-[2-(3-aminophenyl)-5-tert-butylpyrazol-3-yl]-1-(naphthalen-1-yl)urea ChemAxon
Molecular Weight 399.4882 ChemAxon
Monoisotopic Weight 399.205910447 ChemAxon
SMILES CC(C)(C)C1=NN(C(NC(=O)NC2=C3C=CC=CC3=CC=C2)=C1)C1=CC=CC(N)=C1 ChemAxon
Molecular Formula C24H25N5O ChemAxon
InChI InChI=1S/C24H25N5O/c1-24(2,3)21-15-22(29(28-21)18-11-7-10-17(25)14-18)27-23(30)26-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,25H2,1-3H3,(H2,26,27,30) ChemAxon
InChIKey InChIKey=HJWMLCDGRWWLAQ-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 84.97 ChemAxon
Refractivity 123.11 ChemAxon
Polarizability 43.68 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 11.23 ChemAxon
pKa (strongest basic) 4.33 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Proto-oncogene tyrosine-protein kinase Src : in Human
  • Mitogen-activated protein kinase 14 : in Human