1,3,5-trimethyl-N-[(2S)-4-oxo-4-phenylbutan-2-yl]pyrazole-4-carboxamide

C17H21N3O2 — CID 97065090

IUPAC1,3,5-trimethyl-N-[(2S)-4-oxo-4-phenylbutan-2-yl]pyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)N[C@@H](C)CC(=O)c1ccccc1
InChIInChI=1S/C17H21N3O2/c1-11(10-15(21)14-8-6-5-7-9-14)18-17(22)16-12(2)19-20(4)13(16)3/h5-9,11H,10H2,1-4H3,(H,18,22)/t11-/m0/s1
InChIKeyTXIHENCRIGNMPI-NSHDSACASA-N
MW299.37 g/mol
LogP2.43
Rot. Bonds5

About 1,3,5-trimethyl-N-[(2S)-4-oxo-4-phenylbutan-2-yl]pyrazole-4-carboxamide

1,3,5-trimethyl-N-[(2S)-4-oxo-4-phenylbutan-2-yl]pyrazole-4-carboxamide (PubChem CID 97065090) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1,3,5-trimethyl-N-[(2S)-4-oxo-4-phenylbutan-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1,3,5-trimethyl-N-[(2S)-4-oxo-4-phenylbutan-2-yl]pyrazole-4-carboxamide
PubChem CID97065090
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1,3,5-trimethyl-N-[(2S)-4-oxo-4-phenylbutan-2-yl]pyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)N[C@@H](C)CC(=O)c1ccccc1
InChIInChI=1S/C17H21N3O2/c1-11(10-15(21)14-8-6-5-7-9-14)18-17(22)16-12(2)19-20(4)13(16)3/h5-9,11H,10H2,1-4H3,(H,18,22)/t11-/m0/s1
InChIKeyTXIHENCRIGNMPI-NSHDSACASA-N
XLogP2.43
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3,5-trimethyl-N-(4-oxo-4-thiophen-2-ylbutan-2-yl)pyrazole-4-carboxamide
CID 84589932
N-(4-oxo-4-phenylbutan-2-yl)benzamide
CID 15430092
N'-benzoyl-1,3,5-trimethylpyrazole-4-carbohydrazide
CID 24672088
N-(5-chloropentan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114305784
2-methyl-6-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]heptanoic acid
CID 65285303
1,3,5-trimethyl-N-phenylpyrazole-4-carboxamide
CID 19281566
3-oxo-3-phenyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 110473196
1,3,5-trimethyl-N-[(1R)-1-phenyl-2-pyridin-2-ylethyl]pyrazole-4-carboxamide
CID 124872713
ethyl (3S)-3-(2-methylphenyl)-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoate
CID 124872619
N-but-3-yn-2-yl-1,3,5-trimethylpyrazole-4-carboxamide
CID 114389977
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 103798865
2-oxo-N-(1-phenylethyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 84962872

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-N-[(2S)-4-oxo-4-phenylbutan-2-yl]pyrazole-4-carboxamide?
The IUPAC name of 1,3,5-trimethyl-N-[(2S)-4-oxo-4-phenylbutan-2-yl]pyrazole-4-carboxamide (CID 97065090) is 1,3,5-trimethyl-N-[(2S)-4-oxo-4-phenylbutan-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1,3,5-trimethyl-N-[(2S)-4-oxo-4-phenylbutan-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1,3,5-trimethyl-N-[(2S)-4-oxo-4-phenylbutan-2-yl]pyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)N[C@@H](C)CC(=O)c1ccccc1.
What is the InChIKey of 1,3,5-trimethyl-N-[(2S)-4-oxo-4-phenylbutan-2-yl]pyrazole-4-carboxamide?
The InChIKey is TXIHENCRIGNMPI-NSHDSACASA-N. The full InChI is InChI=1S/C17H21N3O2/c1-11(10-15(21)14-8-6-5-7-9-14)18-17(22)16-12(2)19-20(4)13(16)3/h5-9,11H,10H2,1-4H3,(H,18,22)/t11-/m0/s1.
What are the key properties of 1,3,5-trimethyl-N-[(2S)-4-oxo-4-phenylbutan-2-yl]pyrazole-4-carboxamide?
1,3,5-trimethyl-N-[(2S)-4-oxo-4-phenylbutan-2-yl]pyrazole-4-carboxamide has a molecular weight of 299.37 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-N-[(2S)-4-oxo-4-phenylbutan-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 97065090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).