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

C31H30N6O2 — CID 154953591

IUPACN-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H30N6O2/c1-20-27(21(2)36-35-20)24-14-16-25(17-15-24)33-31(39)29(34-30(38)26-18-19-32-37(26)3)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-19,28-29H,1-3H3,(H,33,39)(H,34,38)(H,35,36)/t29-/m0/s1
InChIKeyOGXSXUKBFQCTKV-LJAQVGFWSA-N
MW518.62 g/mol
LogP5.00
Rot. Bonds8

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

N-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 154953591) has the molecular formula C31H30N6O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
PubChem CID154953591
Molecular FormulaC31H30N6O2
Molecular Weight518.62 g/mol
Exact Mass518.24
IUPAC NameN-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H30N6O2/c1-20-27(21(2)36-35-20)24-14-16-25(17-15-24)33-31(39)29(34-30(38)26-18-19-32-37(26)3)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-19,28-29H,1-3H3,(H,33,39)(H,34,38)(H,35,36)/t29-/m0/s1
InChIKeyOGXSXUKBFQCTKV-LJAQVGFWSA-N
XLogP5.00
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-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)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 154953591) is N-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-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)anilino]-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)anilino]-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)cc1.
What is the InChIKey of N-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is OGXSXUKBFQCTKV-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H30N6O2/c1-20-27(21(2)36-35-20)24-14-16-25(17-15-24)33-31(39)29(34-30(38)26-18-19-32-37(26)3)28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-19,28-29H,1-3H3,(H,33,39)(H,34,38)(H,35,36)/t29-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?
N-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 154953591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).