(2S)-2-[[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid

C16H18ClN3O3 — CID 119359973

IUPAC(2S)-2-[[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1nn(-c2ccc(Cl)cc2)cc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C16H18ClN3O3/c1-9(2)14(16(22)23)18-15(21)13-8-20(19-10(13)3)12-6-4-11(17)5-7-12/h4-9,14H,1-3H3,(H,18,21)(H,22,23)/t14-/m0/s1
InChIKeyFCNBZBXXRCVLQE-AWEZNQCLSA-N
MW335.79 g/mol
LogP2.67
Rot. Bonds5

About (2S)-2-[[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 119359973) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is (2S)-2-[[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
PubChem CID119359973
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name(2S)-2-[[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1nn(-c2ccc(Cl)cc2)cc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C16H18ClN3O3/c1-9(2)14(16(22)23)18-15(21)13-8-20(19-10(13)3)12-6-4-11(17)5-7-12/h4-9,14H,1-3H3,(H,18,21)(H,22,23)/t14-/m0/s1
InChIKeyFCNBZBXXRCVLQE-AWEZNQCLSA-N
XLogP2.67
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]amino]hexanoic acid
CID 119352202
N-(2-amino-1-cyclohexylethyl)-1-(4-chlorophenyl)-3-methylpyrazole-4-carboxamide;hydrochloride
CID 119590571
2-cyclopropyl-2-[(3-methyl-1-phenylpyrazole-4-carbonyl)amino]acetic acid
CID 119213678
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 86968538
2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoic acid
CID 43185169
(2S)-2-[(5-chloro-2-iodobenzoyl)amino]-3-methylbutanoic acid
CID 103804174
2-[(2-chlorofuran-3-carbonyl)amino]-3-methylbutanoic acid
CID 106683293
2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-3-methylbutanoic acid
CID 102810054
1-(4-chlorophenyl)-3-methylpyrazole-4-carbaldehyde;methyl 1-(4-chlorophenyl)-3-methylpyrazole-4-carboxylate
CID 159699408
(2R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-methylbutanoic acid
CID 106860616
N-[2-(aminomethyl)cyclopentyl]-1-(4-chlorophenyl)-3-methylpyrazole-4-carboxamide
CID 119602881
1-(4-chlorophenyl)-3-methyl-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide;hydrochloride
CID 119447036

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid (CID 119359973) is (2S)-2-[[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid is Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is FCNBZBXXRCVLQE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-9(2)14(16(22)23)18-15(21)13-8-20(19-10(13)3)12-6-4-11(17)5-7-12/h4-9,14H,1-3H3,(H,18,21)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-[[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 335.79 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4-chlorophenyl)-3-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119359973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).