1-[(4-fluorophenyl)methyl]-3-nitropyrazole-5-carboxylate

C11H7FN3O4- — CID 2427386

IUPAC1-[(4-fluorophenyl)methyl]-3-nitropyrazole-5-carboxylate
SMILESO=C([O-])c1cc([N+](=O)[O-])nn1Cc1ccc(F)cc1
InChIInChI=1S/C11H8FN3O4/c12-8-3-1-7(2-4-8)6-14-9(11(16)17)5-10(13-14)15(18)19/h1-5H,6H2,(H,16,17)/p-1
InChIKeyNQQGRAOZVFMPRY-UHFFFAOYSA-M
MW264.19 g/mol
LogP0.34
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-3-nitropyrazole-5-carboxylate

1-[(4-fluorophenyl)methyl]-3-nitropyrazole-5-carboxylate (PubChem CID 2427386) has the molecular formula C11H7FN3O4- and a molecular weight of 264.19 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-nitropyrazole-5-carboxylate.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-nitropyrazole-5-carboxylate
PubChem CID2427386
Molecular FormulaC11H7FN3O4-
Molecular Weight264.19 g/mol
Exact Mass264.04
IUPAC Name1-[(4-fluorophenyl)methyl]-3-nitropyrazole-5-carboxylate
SMILESO=C([O-])c1cc([N+](=O)[O-])nn1Cc1ccc(F)cc1
InChIInChI=1S/C11H8FN3O4/c12-8-3-1-7(2-4-8)6-14-9(11(16)17)5-10(13-14)15(18)19/h1-5H,6H2,(H,16,17)/p-1
InChIKeyNQQGRAOZVFMPRY-UHFFFAOYSA-M
XLogP0.34
TPSA101.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 50.34
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'}

Analyze 1-[(4-fluorophenyl)methyl]-3-nitropyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic Acid
CID 2990121
1-(4-Fluorobenzyl)-3-methyl-1H-pyrazole-5-carboxylic acid
CID 5187245
4-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
CID 840120
1-(2-fluorobenzyl)-3-nitro-1H-pyrazole-5-carboxylic acid
CID 4912833
1-[(4-Fluorophenyl)methyl]pyrazole-3,5-dicarboxylate
CID 7390169
1-[(2-Fluorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
CID 22224480
5-nitro-2-(3,4,5-trifluoro-benzyl)-2H-pyrazole-3-carboxylic acid methyl ester
CID 67364270
5-Amino-2-(3,4,5-trifluoro-benzyl)-2H-pyrazole-3-carboxylic acid methyl ester
CID 67365405
Methyl 1-[(3,5-difluorophenyl)-fluoromethyl]-3-nitropyrazole-5-carboxylate
CID 67377874
Methyl 3-amino-1-[(3,5-difluorophenyl)-fluoromethyl]pyrazole-5-carboxylate
CID 67377982
1-(2-Fluorobenzyl)-3-methyl-1H-pyrazole-5-carboxylic acid
CID 82290505
5-Amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 82589269

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-nitropyrazole-5-carboxylate?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-nitropyrazole-5-carboxylate (CID 2427386) is 1-[(4-fluorophenyl)methyl]-3-nitropyrazole-5-carboxylate.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-nitropyrazole-5-carboxylate?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-nitropyrazole-5-carboxylate is O=C([O-])c1cc([N+](=O)[O-])nn1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-nitropyrazole-5-carboxylate?
The InChIKey is NQQGRAOZVFMPRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8FN3O4/c12-8-3-1-7(2-4-8)6-14-9(11(16)17)5-10(13-14)15(18)19/h1-5H,6H2,(H,16,17)/p-1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-nitropyrazole-5-carboxylate?
1-[(4-fluorophenyl)methyl]-3-nitropyrazole-5-carboxylate has a molecular weight of 264.19 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-nitropyrazole-5-carboxylate is sourced from PubChem (CID 2427386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).