1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylate

C12H10N3O4- — CID 20848753

IUPAC1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylate
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)/p-1
InChIKeyNGCRKKMBEFHKMW-UHFFFAOYSA-M
MW260.23 g/mol
LogP0.84
Rot. Bonds4

About 1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylate

1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylate (PubChem CID 20848753) has the molecular formula C12H10N3O4- and a molecular weight of 260.23 g/mol. Its IUPAC name is 1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylate
PubChem CID20848753
Molecular FormulaC12H10N3O4-
Molecular Weight260.23 g/mol
Exact Mass260.07
IUPAC Name1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylate
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)/p-1
InChIKeyNGCRKKMBEFHKMW-UHFFFAOYSA-M
XLogP0.84
TPSA101.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 50.84
H-Bond Donors ≤ 50
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-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 20848754
3-[1-ethyl-3-(3-nitrophenyl)pyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 165411683
1-ethyl-3-(3-methylphenyl)pyrazole-4-carboxylic acid
CID 20848730
1-methyl-3-[[1-methyl-3-(3-nitrophenyl)pyrazole-4-carbonyl]amino]thiourea
CID 165411449
3-[4-(hydroxyiminomethyl)-3-(3-nitrophenyl)pyrazol-1-yl]propanoic acid
CID 2389083
2-ethyl-6-(3-nitrophenyl)-3-oxopyridazine-4-carbonyl chloride
CID 82445285
1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one
CID 113231123
1-(4-chlorophenyl)-5-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 3748516
1-(4-chlorophenyl)-3-(3-nitrophenyl)-5-propylpyrazole-4-carboxylic acid
CID 3790283
ethyl 3-methoxy-1-methyl-5-(3-nitrophenyl)pyrazole-4-carboxylate
CID 11335734
6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid
CID 82099816
1-(2-methylpropyl)-3-(4-nitrophenyl)pyrazole-4-carboxylic acid
CID 43145864

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylate?
The IUPAC name of 1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylate (CID 20848753) is 1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for 1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylate?
The canonical SMILES for 1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylate is CCn1cc(C(=O)[O-])c(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylate?
The InChIKey is NGCRKKMBEFHKMW-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylate?
1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylate has a molecular weight of 260.23 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-nitrophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 20848753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).