5-[3-(methylcarbamoyl)pyrazol-1-yl]-2-nitrobenzoic acid

C12H10N4O5 — CID 64780177

IUPAC5-[3-(methylcarbamoyl)pyrazol-1-yl]-2-nitrobenzoic acid
SMILESCNC(=O)c1ccn(-c2ccc([N+](=O)[O-])c(C(=O)O)c2)n1
InChIInChI=1S/C12H10N4O5/c1-13-11(17)9-4-5-15(14-9)7-2-3-10(16(20)21)8(6-7)12(18)19/h2-6H,1H3,(H,13,17)(H,18,19)
InChIKeyILENKIJPACGROK-UHFFFAOYSA-N
MW290.24 g/mol
LogP0.84
Rot. Bonds4

About 5-[3-(methylcarbamoyl)pyrazol-1-yl]-2-nitrobenzoic acid

5-[3-(methylcarbamoyl)pyrazol-1-yl]-2-nitrobenzoic acid (PubChem CID 64780177) has the molecular formula C12H10N4O5 and a molecular weight of 290.24 g/mol. Its IUPAC name is 5-[3-(methylcarbamoyl)pyrazol-1-yl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[3-(methylcarbamoyl)pyrazol-1-yl]-2-nitrobenzoic acid
PubChem CID64780177
Molecular FormulaC12H10N4O5
Molecular Weight290.24 g/mol
Exact Mass290.07
IUPAC Name5-[3-(methylcarbamoyl)pyrazol-1-yl]-2-nitrobenzoic acid
SMILESCNC(=O)c1ccn(-c2ccc([N+](=O)[O-])c(C(=O)O)c2)n1
InChIInChI=1S/C12H10N4O5/c1-13-11(17)9-4-5-15(14-9)7-2-3-10(16(20)21)8(6-7)12(18)19/h2-6H,1H3,(H,13,17)(H,18,19)
InChIKeyILENKIJPACGROK-UHFFFAOYSA-N
XLogP0.84
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 50.84
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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Frequently Asked Questions

What is the IUPAC name of 5-[3-(methylcarbamoyl)pyrazol-1-yl]-2-nitrobenzoic acid?
The IUPAC name of 5-[3-(methylcarbamoyl)pyrazol-1-yl]-2-nitrobenzoic acid (CID 64780177) is 5-[3-(methylcarbamoyl)pyrazol-1-yl]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[3-(methylcarbamoyl)pyrazol-1-yl]-2-nitrobenzoic acid?
The canonical SMILES for 5-[3-(methylcarbamoyl)pyrazol-1-yl]-2-nitrobenzoic acid is CNC(=O)c1ccn(-c2ccc([N+](=O)[O-])c(C(=O)O)c2)n1.
What is the InChIKey of 5-[3-(methylcarbamoyl)pyrazol-1-yl]-2-nitrobenzoic acid?
The InChIKey is ILENKIJPACGROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O5/c1-13-11(17)9-4-5-15(14-9)7-2-3-10(16(20)21)8(6-7)12(18)19/h2-6H,1H3,(H,13,17)(H,18,19).
What are the key properties of 5-[3-(methylcarbamoyl)pyrazol-1-yl]-2-nitrobenzoic acid?
5-[3-(methylcarbamoyl)pyrazol-1-yl]-2-nitrobenzoic acid has a molecular weight of 290.24 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methylcarbamoyl)pyrazol-1-yl]-2-nitrobenzoic acid is sourced from PubChem (CID 64780177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).