N-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-3-hydroxyanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide

C31H30N6O3 — CID 156779224

About N-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-3-hydroxyanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide

N-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-3-hydroxyanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 156779224) has the molecular formula C31H30N6O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is N-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-3-hydroxyanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-3-hydroxyanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 156779224
• Molecular Formula: C31H30N6O3
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.24
• IUPAC Name: N-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-3-hydroxyanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
• SMILES: Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C(c2ccccc2)c2ccccc2)cc1O
• InChI: InChI=1S/C31H30N6O3/c1-19-27(20(2)36-35-19)24-15-14-23(18-26(24)38)33-31(40)29(34-30(39)25-16-17-32-37(25)3)28(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-18,28-29,38H,1-3H3,(H,33,40)(H,34,39)(H,35,36)/t29-/m0/s1
• InChIKey: SRWWDFJGKKCWQT-LJAQVGFWSA-N
• XLogP: 4.70
• TPSA: 124.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-3-hydroxyanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-3-hydroxyanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 156779224) is N-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-3-hydroxyanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-3-hydroxyanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-3-hydroxyanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C(c2ccccc2)c2ccccc2)cc1O.

What is the InChIKey of N-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-3-hydroxyanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?

The InChIKey is SRWWDFJGKKCWQT-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H30N6O3/c1-19-27(20(2)36-35-19)24-15-14-23(18-26(24)38)33-31(40)29(34-30(39)25-16-17-32-37(25)3)28(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-18,28-29,38H,1-3H3,(H,33,40)(H,34,39)(H,35,36)/t29-/m0/s1.

What are the key properties of N-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-3-hydroxyanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?

N-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-3-hydroxyanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 534.62 g/mol, XLogP of 4.70, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-3-hydroxyanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 156779224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).