(2S)-2-[methyl-(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid

C15H17N3O3 — CID 99849354

IUPAC(2S)-2-[methyl-(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCc1c(C(=O)N(C)[C@@H](C)C(=O)O)cnn1-c1ccccc1
InChIInChI=1S/C15H17N3O3/c1-10-13(14(19)17(3)11(2)15(20)21)9-16-18(10)12-7-5-4-6-8-12/h4-9,11H,1-3H3,(H,20,21)/t11-/m0/s1
InChIKeyJKEXSYXCTFLQNZ-NSHDSACASA-N
MW287.32 g/mol
LogP1.73
Rot. Bonds4

About (2S)-2-[methyl-(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid

(2S)-2-[methyl-(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid (PubChem CID 99849354) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is (2S)-2-[methyl-(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
PubChem CID99849354
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name(2S)-2-[methyl-(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
SMILESCc1c(C(=O)N(C)[C@@H](C)C(=O)O)cnn1-c1ccccc1
InChIInChI=1S/C15H17N3O3/c1-10-13(14(19)17(3)11(2)15(20)21)9-16-18(10)12-7-5-4-6-8-12/h4-9,11H,1-3H3,(H,20,21)/t11-/m0/s1
InChIKeyJKEXSYXCTFLQNZ-NSHDSACASA-N
XLogP1.73
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[5-methyl-1-(3-methylphenyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 119208682
2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119209354
2-[[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119359343
2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)-methylamino]propanoic acid
CID 131961353
N,5-dimethyl-1-phenyl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 78863932
(5-methyl-1-phenylpyrazol-4-yl)-phenylmethanone
CID 10706606
N-(cyclopropen-1-yl)-5-methyl-N-oxido-1-phenylpyrazole-4-carboxamide
CID 163629755
N-[2-(diethylamino)-2-oxoethyl]-N,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 39947866
2-[[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119358426
2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-cyclopropylamino]propanoic acid
CID 119202302
N-[(2R)-2-(ethylamino)propyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 120652379
N-(1-aminopropan-2-yl)-1-(4-fluorophenyl)-N,5-dimethylpyrazole-4-carboxamide
CID 119582420

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[methyl-(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid (CID 99849354) is (2S)-2-[methyl-(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[methyl-(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[methyl-(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid is Cc1c(C(=O)N(C)[C@@H](C)C(=O)O)cnn1-c1ccccc1.
What is the InChIKey of (2S)-2-[methyl-(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid?
The InChIKey is JKEXSYXCTFLQNZ-NSHDSACASA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-13(14(19)17(3)11(2)15(20)21)9-16-18(10)12-7-5-4-6-8-12/h4-9,11H,1-3H3,(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[methyl-(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid?
(2S)-2-[methyl-(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 99849354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).