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

C15H16N4O5 — CID 119199289

IUPAC2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)C(=O)O
InChIInChI=1S/C15H16N4O5/c1-3-15(2,14(21)22)16-13(20)12-7-8-18(17-12)10-5-4-6-11(9-10)19(23)24/h4-9H,3H2,1-2H3,(H,16,20)(H,21,22)
InChIKeyQHFZSNJWXJDBTI-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.76
Rot. Bonds6

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

2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid (PubChem CID 119199289) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
PubChem CID119199289
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)C(=O)O
InChIInChI=1S/C15H16N4O5/c1-3-15(2,14(21)22)16-13(20)12-7-8-18(17-12)10-5-4-6-11(9-10)19(23)24/h4-9H,3H2,1-2H3,(H,16,20)(H,21,22)
InChIKeyQHFZSNJWXJDBTI-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
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

2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
CID 119192092
N-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
CID 119570628
3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119170073
N-(2-amino-2-oxoethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 60959424
4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 120703063
3-[[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
CID 75415552
2-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119199433
1-(3-nitrophenyl)-N-[(1R,2S)-2-propylcyclopropyl]pyrazole-3-carboxamide
CID 95990411
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55683724
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55667115
1-(3-nitrophenyl)-N-[3-(propylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 46485583
N-(2-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38484159

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid?
The IUPAC name of 2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid (CID 119199289) is 2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid is CCC(C)(NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid?
The InChIKey is QHFZSNJWXJDBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-3-15(2,14(21)22)16-13(20)12-7-8-18(17-12)10-5-4-6-11(9-10)19(23)24/h4-9H,3H2,1-2H3,(H,16,20)(H,21,22).
What are the key properties of 2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid?
2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid has a molecular weight of 332.32 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119199289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).