1-[(3-carbamoylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid

C12H10N4O5 — CID 107345726

IUPAC1-[(3-carbamoylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
SMILESNC(=O)c1cccc(Cn2cc([N+](=O)[O-])c(C(=O)O)n2)c1
InChIInChI=1S/C12H10N4O5/c13-11(17)8-3-1-2-7(4-8)5-15-6-9(16(20)21)10(14-15)12(18)19/h1-4,6H,5H2,(H2,13,17)(H,18,19)
InChIKeyVQJNXVGQNZSIDL-UHFFFAOYSA-N
MW290.24 g/mol
LogP0.64
Rot. Bonds5

About 1-[(3-carbamoylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid

1-[(3-carbamoylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid (PubChem CID 107345726) has the molecular formula C12H10N4O5 and a molecular weight of 290.24 g/mol. Its IUPAC name is 1-[(3-carbamoylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-carbamoylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
PubChem CID107345726
Molecular FormulaC12H10N4O5
Molecular Weight290.24 g/mol
Exact Mass290.07
IUPAC Name1-[(3-carbamoylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
SMILESNC(=O)c1cccc(Cn2cc([N+](=O)[O-])c(C(=O)O)n2)c1
InChIInChI=1S/C12H10N4O5/c13-11(17)8-3-1-2-7(4-8)5-15-6-9(16(20)21)10(14-15)12(18)19/h1-4,6H,5H2,(H2,13,17)(H,18,19)
InChIKeyVQJNXVGQNZSIDL-UHFFFAOYSA-N
XLogP0.64
TPSA141.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 50.64
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

1-[(3-bromo-4-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345636
4-nitro-1-(thiophen-3-ylmethyl)pyrazole-3-carboxylic acid
CID 107345681
3-[(3-nitropyrazol-1-yl)methyl]benzoic acid
CID 819609
1-[(2-chloro-3-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345696
4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid
CID 107345720
1-[(2,5-dimethylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345602
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345653
3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate
CID 6949091
3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzohydrazide
CID 7022236
4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid
CID 107345719
N-[1-(4-bromophenyl)ethylideneamino]-1-[(3-bromophenyl)methyl]-4-nitropyrazole-3-carboxamide
CID 1272021

Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamoylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-[(3-carbamoylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid (CID 107345726) is 1-[(3-carbamoylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(3-carbamoylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(3-carbamoylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid is NC(=O)c1cccc(Cn2cc([N+](=O)[O-])c(C(=O)O)n2)c1.
What is the InChIKey of 1-[(3-carbamoylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid?
The InChIKey is VQJNXVGQNZSIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O5/c13-11(17)8-3-1-2-7(4-8)5-15-6-9(16(20)21)10(14-15)12(18)19/h1-4,6H,5H2,(H2,13,17)(H,18,19).
What are the key properties of 1-[(3-carbamoylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid?
1-[(3-carbamoylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid has a molecular weight of 290.24 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamoylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 107345726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).