1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide

C21H21N3O2 — CID 159069154

IUPAC1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide
SMILESCC(=O)[C@H](Cc1ccccc1)NC(=O)c1cn(C)nc1-c1ccccc1
InChIInChI=1S/C21H21N3O2/c1-15(25)19(13-16-9-5-3-6-10-16)22-21(26)18-14-24(2)23-20(18)17-11-7-4-8-12-17/h3-12,14,19H,13H2,1-2H3,(H,22,26)/t19-/m0/s1
InChIKeyTVSYIDCLKOZVEI-IBGZPJMESA-N
MW347.42 g/mol
LogP3.02
Rot. Bonds6

About 1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide

1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide (PubChem CID 159069154) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide
PubChem CID159069154
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide
SMILESCC(=O)[C@H](Cc1ccccc1)NC(=O)c1cn(C)nc1-c1ccccc1
InChIInChI=1S/C21H21N3O2/c1-15(25)19(13-16-9-5-3-6-10-16)22-21(26)18-14-24(2)23-20(18)17-11-7-4-8-12-17/h3-12,14,19H,13H2,1-2H3,(H,22,26)/t19-/m0/s1
InChIKeyTVSYIDCLKOZVEI-IBGZPJMESA-N
XLogP3.02
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 134396739
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 134396763
N-(3,4-dioxo-1-phenylpentan-2-yl)-3-(furan-3-yl)-1-methylpyrazole-4-carboxamide
CID 158752445
N-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
CID 134397069
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-naphthalen-2-ylpyrazole-4-carboxamide
CID 134397583
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-phenyl-1-propan-2-ylpyrazole-4-carboxamide
CID 142753522
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide
CID 142753771
N-[(3S)-1-amino-5,5-dimethyl-1,2-dioxohexan-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
CID 142753508
N-[(3S)-1-amino-2-hydroxy-1-oxohex-5-en-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
CID 134397420
3-[(1-methyl-3-pyrimidin-4-ylpyrazole-4-carbonyl)amino]-2-oxo-4-phenylbutanoic acid
CID 153385879
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-benzyl-1-methylpyrazole-4-carboxamide
CID 134396806
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide
CID 134397631

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide (CID 159069154) is 1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide is CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cn(C)nc1-c1ccccc1.
What is the InChIKey of 1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide?
The InChIKey is TVSYIDCLKOZVEI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O2/c1-15(25)19(13-16-9-5-3-6-10-16)22-21(26)18-14-24(2)23-20(18)17-11-7-4-8-12-17/h3-12,14,19H,13H2,1-2H3,(H,22,26)/t19-/m0/s1.
What are the key properties of 1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide?
1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 159069154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).