3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid

C15H16N4O5 — CID 119170073

IUPAC3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)C(=O)O
InChIInChI=1S/C15H16N4O5/c1-9(2)13(15(21)22)16-14(20)12-6-7-18(17-12)10-4-3-5-11(8-10)19(23)24/h3-9,13H,1-2H3,(H,16,20)(H,21,22)
InChIKeyBHDCKRIAXGBOSV-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.62
Rot. Bonds6

About 3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid

3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid (PubChem CID 119170073) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is 3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
PubChem CID119170073
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)C(=O)O
InChIInChI=1S/C15H16N4O5/c1-9(2)13(15(21)22)16-14(20)12-6-7-18(17-12)10-4-3-5-11(8-10)19(23)24/h3-9,13H,1-2H3,(H,16,20)(H,21,22)
InChIKeyBHDCKRIAXGBOSV-UHFFFAOYSA-N
XLogP1.62
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 120703063
N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55667928
2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119199289
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55939663
2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
CID 119192092
N-(2-amino-2-oxoethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 60959424
1-phenylethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 78868758
N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 119590853
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55683683
(2R)-3-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119369388
N-(2-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38484159
N-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
CID 119570628

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid (CID 119170073) is 3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid is CC(C)C(NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid?
The InChIKey is BHDCKRIAXGBOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-9(2)13(15(21)22)16-14(20)12-6-7-18(17-12)10-4-3-5-11(8-10)19(23)24/h3-9,13H,1-2H3,(H,16,20)(H,21,22).
What are the key properties of 3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid?
3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid has a molecular weight of 332.32 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119170073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).