1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid

C12H11N3O4 — CID 20848754

IUPAC1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H11N3O4/c1-2-14-7-10(12(16)17)11(13-14)8-4-3-5-9(6-8)15(18)19/h3-7H,2H2,1H3,(H,16,17)
InChIKeyNGCRKKMBEFHKMW-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.18
Rot. Bonds4

About 1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid

1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid (PubChem CID 20848754) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
PubChem CID20848754
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H11N3O4/c1-2-14-7-10(12(16)17)11(13-14)8-4-3-5-9(6-8)15(18)19/h3-7H,2H2,1H3,(H,16,17)
InChIKeyNGCRKKMBEFHKMW-UHFFFAOYSA-N
XLogP2.18
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.18
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-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylate
CID 20848753
1-ethyl-3-(3-methylphenyl)pyrazole-4-carboxylic acid
CID 20848730
1-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-4-carboxylic acid
CID 43145864
6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid
CID 82099816
3-(3-bromo-4-fluorophenyl)-1-ethylpyrazole-4-carboxylic acid
CID 62913906
3-[1-ethyl-3-(3-nitrophenyl)pyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 165411683
1-(4-chlorophenyl)-5-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 3748516
4-(3-nitrophenyl)pyrimidine-5-carboxylic acid
CID 19900994
3-phenyl-1-propylpyrazole-4-carboxylic acid
CID 61266498
1-(4-chlorophenyl)-3-(3-nitrophenyl)-5-propylpyrazole-4-carboxylic acid
CID 3790283
5-methyl-2-(3-nitrophenyl)benzoic acid
CID 53226333
1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one
CID 113231123

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid (CID 20848754) is 1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid is CCn1cc(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid?
The InChIKey is NGCRKKMBEFHKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-2-14-7-10(12(16)17)11(13-14)8-4-3-5-9(6-8)15(18)19/h3-7H,2H2,1H3,(H,16,17).
What are the key properties of 1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid?
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid has a molecular weight of 261.24 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 20848754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).