1-(5-chloro-2-nitrophenyl)pyrazole-4-carboxylic acid

C10H6ClN3O4 — CID 113316461

IUPAC1-(5-chloro-2-nitrophenyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C10H6ClN3O4/c11-7-1-2-8(14(17)18)9(3-7)13-5-6(4-12-13)10(15)16/h1-5H,(H,15,16)
InChIKeyICTBCEQABJJDBK-UHFFFAOYSA-N
MW267.63 g/mol
LogP2.13
Rot. Bonds3

About 1-(5-chloro-2-nitrophenyl)pyrazole-4-carboxylic acid

1-(5-chloro-2-nitrophenyl)pyrazole-4-carboxylic acid (PubChem CID 113316461) has the molecular formula C10H6ClN3O4 and a molecular weight of 267.63 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)pyrazole-4-carboxylic acid
PubChem CID113316461
Molecular FormulaC10H6ClN3O4
Molecular Weight267.63 g/mol
Exact Mass267.00
IUPAC Name1-(5-chloro-2-nitrophenyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C10H6ClN3O4/c11-7-1-2-8(14(17)18)9(3-7)13-5-6(4-12-13)10(15)16/h1-5H,(H,15,16)
InChIKeyICTBCEQABJJDBK-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

1-(5-fluoro-2-nitrophenyl)pyrazole-4-carboxylic acid
CID 62376628
1-(4-bromo-2-nitrophenyl)pyrazole-4-carboxylic acid
CID 55211658
1-(5-chloro-2-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 43381233
1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxylic acid
CID 106750108
2-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-2-amine
CID 63997912
1-(5-chloro-6-nitro-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
CID 135888974
1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
CID 114422384
1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113315902
5-chloro-2-(3,4-dinitrophenyl)benzoic acid
CID 174261890
2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23800567
3-(4-chloropyrazol-1-yl)-2-nitrobenzoic acid
CID 115540936
1-(2-cyanophenyl)pyrazole-4-carboxylic acid
CID 53415450

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)pyrazole-4-carboxylic acid (CID 113316461) is 1-(5-chloro-2-nitrophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cc(Cl)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)pyrazole-4-carboxylic acid?
The InChIKey is ICTBCEQABJJDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3O4/c11-7-1-2-8(14(17)18)9(3-7)13-5-6(4-12-13)10(15)16/h1-5H,(H,15,16).
What are the key properties of 1-(5-chloro-2-nitrophenyl)pyrazole-4-carboxylic acid?
1-(5-chloro-2-nitrophenyl)pyrazole-4-carboxylic 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 1-(5-chloro-2-nitrophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 113316461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).