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

C30H28N6O2 — CID 154953692

IUPAC2-methyl-N-[(2S)-1-[4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide
SMILESCc1[nH]ncc1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H28N6O2/c1-20-25(19-31-35-20)21-13-15-24(16-14-21)33-30(38)28(34-29(37)26-17-18-32-36(26)2)27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-19,27-28H,1-2H3,(H,31,35)(H,33,38)(H,34,37)/t28-/m0/s1
InChIKeyWUMPOHWUYFHLGG-NDEPHWFRSA-N
MW504.59 g/mol
LogP4.69
Rot. Bonds8

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

2-methyl-N-[(2S)-1-[4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide (PubChem CID 154953692) has the molecular formula C30H28N6O2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-methyl-N-[(2S)-1-[4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(2S)-1-[4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide
PubChem CID154953692
Molecular FormulaC30H28N6O2
Molecular Weight504.59 g/mol
Exact Mass504.23
IUPAC Name2-methyl-N-[(2S)-1-[4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide
SMILESCc1[nH]ncc1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H28N6O2/c1-20-25(19-31-35-20)21-13-15-24(16-14-21)33-30(38)28(34-29(37)26-17-18-32-36(26)2)27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-19,27-28H,1-2H3,(H,31,35)(H,33,38)(H,34,37)/t28-/m0/s1
InChIKeyWUMPOHWUYFHLGG-NDEPHWFRSA-N
XLogP4.69
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2S)-1-[4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 2-methyl-N-[(2S)-1-[4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide (CID 154953692) is 2-methyl-N-[(2S)-1-[4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[(2S)-1-[4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 2-methyl-N-[(2S)-1-[4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide is Cc1[nH]ncc1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-methyl-N-[(2S)-1-[4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide?
The InChIKey is WUMPOHWUYFHLGG-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H28N6O2/c1-20-25(19-31-35-20)21-13-15-24(16-14-21)33-30(38)28(34-29(37)26-17-18-32-36(26)2)27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-19,27-28H,1-2H3,(H,31,35)(H,33,38)(H,34,37)/t28-/m0/s1.
What are the key properties of 2-methyl-N-[(2S)-1-[4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide?
2-methyl-N-[(2S)-1-[4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2S)-1-[4-(5-methyl-1H-pyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 154953692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).