3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid

C24H27ClN4O3 — CID 58011027

IUPAC3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C24H27ClN4O3/c1-15(22(30)31)13-16-5-11-19(12-6-16)29-21(14-20(28-29)24(2,3)4)27-23(32)26-18-9-7-17(25)8-10-18/h5-12,14-15H,13H2,1-4H3,(H,30,31)(H2,26,27,32)
InChIKeyJBSCIRZILJLSQB-UHFFFAOYSA-N
MW454.96 g/mol
LogP5.73
Rot. Bonds6

About 3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid

3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid (PubChem CID 58011027) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is 3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid
PubChem CID58011027
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC Name3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C24H27ClN4O3/c1-15(22(30)31)13-16-5-11-19(12-6-16)29-21(14-20(28-29)24(2,3)4)27-23(32)26-18-9-7-17(25)8-10-18/h5-12,14-15H,13H2,1-4H3,(H,30,31)(H2,26,27,32)
InChIKeyJBSCIRZILJLSQB-UHFFFAOYSA-N
XLogP5.73
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-tert-butyl-1-[4-[(2-methyl-3,4,5-trioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 10346192
1-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 42730474
5-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-5-oxopentanoic acid
CID 5227802
1-(3-tert-butyl-1-quinolin-6-ylpyrazol-5-yl)-3-(4-chlorophenyl)urea
CID 58851249
1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
CID 10871795
(2R)-N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-chloro-2-phenylacetamide
CID 6548930
1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 18449847
1-[3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 25210520
1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 11283189
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide
CID 42734922
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-pyridin-3-ylphenyl)urea
CID 71695585
N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide
CID 1056408

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid (CID 58011027) is 3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid is CC(Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is JBSCIRZILJLSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-15(22(30)31)13-16-5-11-19(12-6-16)29-21(14-20(28-29)24(2,3)4)27-23(32)26-18-9-7-17(25)8-10-18/h5-12,14-15H,13H2,1-4H3,(H,30,31)(H2,26,27,32).
What are the key properties of 3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid?
3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 454.96 g/mol, XLogP of 5.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-tert-butyl-5-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 58011027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).