(2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid

C16H18ClN3O3 — CID 119243799

IUPAC(2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C16H18ClN3O3/c1-9-14(15(21)18-10(2)16(22)23)11(3)20(19-9)8-12-6-4-5-7-13(12)17/h4-7,10H,8H2,1-3H3,(H,18,21)(H,22,23)/t10-/m1/s1
InChIKeyAJKJRFMUZJRXOT-SNVBAGLBSA-N
MW335.79 g/mol
LogP2.40
Rot. Bonds5

About (2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid

(2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 119243799) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is (2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
PubChem CID119243799
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name(2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C16H18ClN3O3/c1-9-14(15(21)18-10(2)16(22)23)11(3)20(19-9)8-12-6-4-5-7-13(12)17/h4-7,10H,8H2,1-3H3,(H,18,21)(H,22,23)/t10-/m1/s1
InChIKeyAJKJRFMUZJRXOT-SNVBAGLBSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

N-(1-amino-1-oxopropan-2-yl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 134045694
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-pentan-3-ylpyrazole-4-carboxamide
CID 2121968
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119176931
1-[(2-chlorophenyl)methyl]-N-(3-hydroxypropyl)-3,5-dimethylpyrazole-4-carboxamide
CID 78798305
1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 8839325
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(2-methylphenyl)pyrazole-4-carboxamide
CID 8713967
N-(1-aminohexan-2-yl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119665355
N-(2-aminoethyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119382459
1-benzyl-3,5-dimethyl-N-[1-oxo-1-(propylamino)propan-2-yl]pyrazole-4-carboxamide
CID 46612646
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N'-(2,4,6-trichlorophenyl)pyrazole-4-carbohydrazide
CID 29204279

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid (CID 119243799) is (2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid is Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid?
The InChIKey is AJKJRFMUZJRXOT-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-9-14(15(21)18-10(2)16(22)23)11(3)20(19-9)8-12-6-4-5-7-13(12)17/h4-7,10H,8H2,1-3H3,(H,18,21)(H,22,23)/t10-/m1/s1.
What are the key properties of (2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid?
(2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid has a molecular weight of 335.79 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119243799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).