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

C18H14N4O5 — CID 75415552

IUPAC3-[[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C18H14N4O5/c23-17(19-11-12-3-1-4-13(9-12)18(24)25)16-7-8-21(20-16)14-5-2-6-15(10-14)22(26)27/h1-10H,11H2,(H,19,23)(H,24,25)
InChIKeyOHQRHBXVGQVEGA-UHFFFAOYSA-N
MW366.33 g/mol
LogP2.41
Rot. Bonds6

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

3-[[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 75415552) has the molecular formula C18H14N4O5 and a molecular weight of 366.33 g/mol. Its IUPAC name is 3-[[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
PubChem CID75415552
Molecular FormulaC18H14N4O5
Molecular Weight366.33 g/mol
Exact Mass366.10
IUPAC Name3-[[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C18H14N4O5/c23-17(19-11-12-3-1-4-13(9-12)18(24)25)16-7-8-21(20-16)14-5-2-6-15(10-14)22(26)27/h1-10H,11H2,(H,19,23)(H,24,25)
InChIKeyOHQRHBXVGQVEGA-UHFFFAOYSA-N
XLogP2.41
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 52.41
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

N-[[3-(difluoromethoxy)phenyl]methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 49336590
N-(2-amino-2-oxoethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 60959424
1-(3-nitrophenyl)-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]pyrazole-3-carboxamide
CID 38604575
1-(3-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide
CID 55678999
2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119199289
2-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
CID 119192092
1-(3-nitrophenyl)-N-[3-(propylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 46485583
N-[(3-bromophenyl)methyl]-1-phenylpyrazole-3-carboxamide
CID 55651159
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-(dimethylamino)-2-(furan-2-yl)ethyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 55683724
N-[(3-hydroxycyclohexyl)methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 111460182

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid (CID 75415552) is 3-[[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNC(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)c1.
What is the InChIKey of 3-[[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is OHQRHBXVGQVEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5/c23-17(19-11-12-3-1-4-13(9-12)18(24)25)16-7-8-21(20-16)14-5-2-6-15(10-14)22(26)27/h1-10H,11H2,(H,19,23)(H,24,25).
What are the key properties of 3-[[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid?
3-[[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 366.33 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 75415552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).