3-(4-chloropyrazol-1-yl)-2-nitrobenzoic acid

C10H6ClN3O4 — CID 115540936

IUPAC3-(4-chloropyrazol-1-yl)-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(-n2cc(Cl)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C10H6ClN3O4/c11-6-4-12-13(5-6)8-3-1-2-7(10(15)16)9(8)14(17)18/h1-5H,(H,15,16)
InChIKeyLSQIIYRJTHUJNT-UHFFFAOYSA-N
MW267.63 g/mol
LogP2.13
Rot. Bonds3

About 3-(4-chloropyrazol-1-yl)-2-nitrobenzoic acid

3-(4-chloropyrazol-1-yl)-2-nitrobenzoic acid (PubChem CID 115540936) has the molecular formula C10H6ClN3O4 and a molecular weight of 267.63 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-2-nitrobenzoic acid
PubChem CID115540936
Molecular FormulaC10H6ClN3O4
Molecular Weight267.63 g/mol
Exact Mass267.00
IUPAC Name3-(4-chloropyrazol-1-yl)-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(-n2cc(Cl)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C10H6ClN3O4/c11-6-4-12-13(5-6)8-3-1-2-7(10(15)16)9(8)14(17)18/h1-5H,(H,15,16)
InChIKeyLSQIIYRJTHUJNT-UHFFFAOYSA-N
XLogP2.13
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.63
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(4-carbamoylpyrazol-1-yl)-2-nitrobenzoic acid
CID 115540953
2-nitro-3-(4-phenylpyrazol-1-yl)aniline
CID 80840317
3-(3-cyclopropylpyrazol-1-yl)-2-nitrobenzoic acid
CID 115540945
1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxamide
CID 64782731
1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid
CID 107346991
3-nitro-2-(4-nitropyrazol-1-yl)benzoic acid
CID 115930658
3-(4-chloropyrazol-1-yl)benzoic acid
CID 63942478
1-(5-chloro-2-nitrophenyl)pyrazole-4-carboxylic acid
CID 113316461
4-methyl-2-(4-nitropyrazol-1-yl)benzoic acid
CID 55107284
2-(4-chloropyrazol-1-yl)-5-nitrobenzaldehyde
CID 54909354
1-(4-chloropyrazol-1-yl)isoquinoline-4-carboxylic acid
CID 106765727
3-(2,6-dimethylpiperidin-1-yl)-2-nitrobenzoic acid
CID 115542114

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-2-nitrobenzoic acid?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-2-nitrobenzoic acid (CID 115540936) is 3-(4-chloropyrazol-1-yl)-2-nitrobenzoic acid.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-2-nitrobenzoic acid?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-2-nitrobenzoic acid is O=C(O)c1cccc(-n2cc(Cl)cn2)c1[N+](=O)[O-].
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-2-nitrobenzoic acid?
The InChIKey is LSQIIYRJTHUJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3O4/c11-6-4-12-13(5-6)8-3-1-2-7(10(15)16)9(8)14(17)18/h1-5H,(H,15,16).
What are the key properties of 3-(4-chloropyrazol-1-yl)-2-nitrobenzoic acid?
3-(4-chloropyrazol-1-yl)-2-nitrobenzoic acid has a molecular weight of 267.63 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-2-nitrobenzoic acid is sourced from PubChem (CID 115540936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).