2-[4-[4-[4-cyano-5-(phenylmethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]-2-methylpropanoic acid

C28H24N4O4 — CID 163907856

IUPAC2-[4-[4-[4-cyano-5-(phenylmethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(-c2ccc(-n3ncc(C#N)c3NC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H24N4O4/c1-28(2,26(33)34)23-12-8-20(9-13-23)21-10-14-24(15-11-21)32-25(22(16-29)17-30-32)31-27(35)36-18-19-6-4-3-5-7-19/h3-15,17H,18H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyQPOCGPAXPHHCRU-UHFFFAOYSA-N
MW480.52 g/mol
LogP5.52
Rot. Bonds7

About 2-[4-[4-[4-cyano-5-(phenylmethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]-2-methylpropanoic acid

2-[4-[4-[4-cyano-5-(phenylmethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 163907856) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-[4-[4-[4-cyano-5-(phenylmethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[4-cyano-5-(phenylmethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]-2-methylpropanoic acid
PubChem CID163907856
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC Name2-[4-[4-[4-cyano-5-(phenylmethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(-c2ccc(-n3ncc(C#N)c3NC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H24N4O4/c1-28(2,26(33)34)23-12-8-20(9-13-23)21-10-14-24(15-11-21)32-25(22(16-29)17-30-32)31-27(35)36-18-19-6-4-3-5-7-19/h3-15,17H,18H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyQPOCGPAXPHHCRU-UHFFFAOYSA-N
XLogP5.52
TPSA117.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-[4-cyano-5-(phenylmethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]-2-methylpropanoic acid with MolForge

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Related Compounds

5-[(4-tert-butylphenoxy)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide
CID 19452545
methyl 2-[(4-cyano-1-phenylpyrazol-5-yl)carbamoyl]benzoate
CID 108798676
ethyl N-(4-cyano-1-quinolin-2-ylpyrazol-5-yl)carbamate
CID 108747257
4-[[[2-[(4-cyano-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 47075344
N-(4-cyano-1-phenylpyrazol-5-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281708
benzyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate
CID 71265851
N-(4-cyano-1-phenylpyrazol-5-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 19474111
2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid
CID 171856785
2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid
CID 170494879
N-(4-cyano-1-phenylpyrazol-5-yl)-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19452784
N-(4-cyano-1-phenylpyrazol-5-yl)-5-[(3,4-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19450985
2-methyl-2-[4-(1-phenylpyrazol-4-yl)phenyl]propanoic acid
CID 82039922

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-cyano-5-(phenylmethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[4-cyano-5-(phenylmethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]-2-methylpropanoic acid (CID 163907856) is 2-[4-[4-[4-cyano-5-(phenylmethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[4-cyano-5-(phenylmethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[4-cyano-5-(phenylmethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(-c2ccc(-n3ncc(C#N)c3NC(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[4-cyano-5-(phenylmethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]-2-methylpropanoic acid?
The InChIKey is QPOCGPAXPHHCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-28(2,26(33)34)23-12-8-20(9-13-23)21-10-14-24(15-11-21)32-25(22(16-29)17-30-32)31-27(35)36-18-19-6-4-3-5-7-19/h3-15,17H,18H2,1-2H3,(H,31,35)(H,33,34).
What are the key properties of 2-[4-[4-[4-cyano-5-(phenylmethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]-2-methylpropanoic acid?
2-[4-[4-[4-cyano-5-(phenylmethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 480.52 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-cyano-5-(phenylmethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 163907856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).