(4S)-4-[(1-benzylpyrazole-4-carbonyl)amino]pentanoic acid

C16H19N3O3 — CID 97338785

IUPAC(4S)-4-[(1-benzylpyrazole-4-carbonyl)amino]pentanoic acid
SMILESC[C@@H](CCC(=O)O)NC(=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C16H19N3O3/c1-12(7-8-15(20)21)18-16(22)14-9-17-19(11-14)10-13-5-3-2-4-6-13/h2-6,9,11-12H,7-8,10H2,1H3,(H,18,22)(H,20,21)/t12-/m0/s1
InChIKeyMJIQNKCCMTYNTL-LBPRGKRZSA-N
MW301.35 g/mol
LogP1.91
Rot. Bonds7

About (4S)-4-[(1-benzylpyrazole-4-carbonyl)amino]pentanoic acid

(4S)-4-[(1-benzylpyrazole-4-carbonyl)amino]pentanoic acid (PubChem CID 97338785) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (4S)-4-[(1-benzylpyrazole-4-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(1-benzylpyrazole-4-carbonyl)amino]pentanoic acid
PubChem CID97338785
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(4S)-4-[(1-benzylpyrazole-4-carbonyl)amino]pentanoic acid
SMILESC[C@@H](CCC(=O)O)NC(=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C16H19N3O3/c1-12(7-8-15(20)21)18-16(22)14-9-17-19(11-14)10-13-5-3-2-4-6-13/h2-6,9,11-12H,7-8,10H2,1H3,(H,18,22)(H,20,21)/t12-/m0/s1
InChIKeyMJIQNKCCMTYNTL-LBPRGKRZSA-N
XLogP1.91
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide
CID 86996216
1-benzyl-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrazole-4-carboxamide
CID 92538268
1-benzylpyrazole-4-carbohydrazide
CID 83386286
7-[(1-benzylpyrazole-4-carbonyl)amino]heptanoic acid
CID 71943614
methyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate
CID 27228320
1-benzyl-N-(2-methoxyethyl)pyrazole-4-carboxamide
CID 27659405
1-benzyl-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]pyrazole-4-carboxamide
CID 51646822
N-(1-aminohexan-2-yl)-1-benzylpyrazole-4-carboxamide
CID 119666355
1-benzyl-N-[2-(dimethylamino)-2-phenylethyl]pyrazole-4-carboxamide
CID 42894629
1-benzyl-N-[(2R)-2-(dimethylamino)-2-phenylethyl]pyrazole-4-carboxamide
CID 27230847
1-benzyl-N-[2-(methylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119501619
1-benzyl-N-[2-(diethylamino)-2-phenylethyl]pyrazole-4-carboxamide
CID 18167165

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1-benzylpyrazole-4-carbonyl)amino]pentanoic acid?
The IUPAC name of (4S)-4-[(1-benzylpyrazole-4-carbonyl)amino]pentanoic acid (CID 97338785) is (4S)-4-[(1-benzylpyrazole-4-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (4S)-4-[(1-benzylpyrazole-4-carbonyl)amino]pentanoic acid?
The canonical SMILES for (4S)-4-[(1-benzylpyrazole-4-carbonyl)amino]pentanoic acid is C[C@@H](CCC(=O)O)NC(=O)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of (4S)-4-[(1-benzylpyrazole-4-carbonyl)amino]pentanoic acid?
The InChIKey is MJIQNKCCMTYNTL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-12(7-8-15(20)21)18-16(22)14-9-17-19(11-14)10-13-5-3-2-4-6-13/h2-6,9,11-12H,7-8,10H2,1H3,(H,18,22)(H,20,21)/t12-/m0/s1.
What are the key properties of (4S)-4-[(1-benzylpyrazole-4-carbonyl)amino]pentanoic acid?
(4S)-4-[(1-benzylpyrazole-4-carbonyl)amino]pentanoic acid has a molecular weight of 301.35 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1-benzylpyrazole-4-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 97338785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).