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

C16H18N4O5 — CID 119192092

IUPAC2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
SMILESCCCC(C)(NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)C(=O)O
InChIInChI=1S/C16H18N4O5/c1-3-8-16(2,15(22)23)17-14(21)13-7-9-19(18-13)11-5-4-6-12(10-11)20(24)25/h4-7,9-10H,3,8H2,1-2H3,(H,17,21)(H,22,23)
InChIKeyBXGOBEBNBYNHDF-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.15
Rot. Bonds7

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

2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid (PubChem CID 119192092) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
PubChem CID119192092
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
SMILESCCCC(C)(NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)C(=O)O
InChIInChI=1S/C16H18N4O5/c1-3-8-16(2,15(22)23)17-14(21)13-7-9-19(18-13)11-5-4-6-12(10-11)20(24)25/h4-7,9-10H,3,8H2,1-2H3,(H,17,21)(H,22,23)
InChIKeyBXGOBEBNBYNHDF-UHFFFAOYSA-N
XLogP2.15
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.15
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]butanoic acid
CID 119199289
N-[3-(aminomethyl)pentan-3-yl]-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
CID 119570628
N-(2-methylpentan-2-yl)-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 49365594
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
1-(3-nitrophenyl)-N-[(1R,2S)-2-propylcyclopropyl]pyrazole-3-carboxamide
CID 95990411
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-[[1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]-2-methylpentanoic acid
CID 119191859
1-(3-nitrophenyl)-N-[3-(propylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 46485583
N-methyl-1-(3-nitrophenyl)-N-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide
CID 86833648
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55667115

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid?
The IUPAC name of 2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid (CID 119192092) is 2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for 2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid is CCCC(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]pentanoic acid?
The InChIKey is BXGOBEBNBYNHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-3-8-16(2,15(22)23)17-14(21)13-7-9-19(18-13)11-5-4-6-12(10-11)20(24)25/h4-7,9-10H,3,8H2,1-2H3,(H,17,21)(H,22,23).
What are the key properties of 2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid?
2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid has a molecular weight of 346.34 g/mol, XLogP of 2.15, 7 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]pentanoic acid is sourced from PubChem (CID 119192092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).