N-[(2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide

C38H36N6O2 — CID 167525782

IUPACN-[(2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C38H36N6O2/c1-26-34(27(2)44(42-26)25-28-13-7-4-8-14-28)31-19-21-32(22-20-31)40-38(46)36(41-37(45)33-23-24-39-43(33)3)35(29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-24,35-36H,25H2,1-3H3,(H,40,46)(H,41,45)/t36-/m0/s1
InChIKeyMFYQKDJHVGZDSE-BHVANESWSA-N
MW608.75 g/mol
LogP6.52
Rot. Bonds10

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

N-[(2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 167525782) has the molecular formula C38H36N6O2 and a molecular weight of 608.75 g/mol. Its IUPAC name is N-[(2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
PubChem CID167525782
Molecular FormulaC38H36N6O2
Molecular Weight608.75 g/mol
Exact Mass608.29
IUPAC NameN-[(2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C38H36N6O2/c1-26-34(27(2)44(42-26)25-28-13-7-4-8-14-28)31-19-21-32(22-20-31)40-38(46)36(41-37(45)33-23-24-39-43(33)3)35(29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-24,35-36H,25H2,1-3H3,(H,40,46)(H,41,45)/t36-/m0/s1
InChIKeyMFYQKDJHVGZDSE-BHVANESWSA-N
XLogP6.52
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

butoxy-[[3,5-dimethyl-4-[4-[[(2S)-2-[(2-methylpyrazole-3-carbonyl)amino]-3,3-diphenylpropanoyl]amino]phenyl]pyrazol-1-yl]methoxy]-hydroxy-[(2-methylpropan-2-yl)oxy]phosphanium
CID 163511812
2-methyl-N-[1-oxo-3,3-diphenyl-1-[4-[3-(trifluoromethyl)-4-pyridinyl]anilino]propan-2-yl]pyrazole-3-carboxamide
CID 170000816
2-methyl-N-[1-[4-(4-methyl-6-oxo-1H-pyridin-3-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]pyrazole-3-carboxamide
CID 170001092
N-[(2S)-1-[4-(3-fluoro-4-pyridinyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 162362369
N-[(2S)-1-[4-(1-benzyl-6-oxo-2-pyridinyl)-3-fluoroanilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 167525909
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
N-[1-cyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxo-1-phenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 154944185
N-[(2S)-1-[3-fluoro-4-(6-oxo-1H-pyridazin-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 162362444
N-[1-[3-methoxy-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 175155608
N-[2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxo-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]-2-methylpyrazole-3-carboxamide
CID 175146943
CID 175787079
CID 175787079
N-[(1S)-1-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 167148794

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 167525782) is N-[(2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide is Cc1nn(Cc2ccccc2)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is MFYQKDJHVGZDSE-BHVANESWSA-N. The full InChI is InChI=1S/C38H36N6O2/c1-26-34(27(2)44(42-26)25-28-13-7-4-8-14-28)31-19-21-32(22-20-31)40-38(46)36(41-37(45)33-23-24-39-43(33)3)35(29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-24,35-36H,25H2,1-3H3,(H,40,46)(H,41,45)/t36-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide?
N-[(2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 608.75 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 167525782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).