methyl 5-(4-fluorophenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate

C17H12FN3O4 — CID 141141763

IUPACmethyl 5-(4-fluorophenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C17H12FN3O4/c1-25-17(22)13-10-16(11-6-8-12(18)9-7-11)20(19-13)14-4-2-3-5-15(14)21(23)24/h2-10H,1H3
InChIKeyPAYNYCLILNJWPZ-UHFFFAOYSA-N
MW341.30 g/mol
LogP3.37
Rot. Bonds4

About methyl 5-(4-fluorophenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate

methyl 5-(4-fluorophenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate (PubChem CID 141141763) has the molecular formula C17H12FN3O4 and a molecular weight of 341.30 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate
PubChem CID141141763
Molecular FormulaC17H12FN3O4
Molecular Weight341.30 g/mol
Exact Mass341.08
IUPAC Namemethyl 5-(4-fluorophenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C17H12FN3O4/c1-25-17(22)13-10-16(11-6-8-12(18)9-7-11)20(19-13)14-4-2-3-5-15(14)21(23)24/h2-10H,1H3
InChIKeyPAYNYCLILNJWPZ-UHFFFAOYSA-N
XLogP3.37
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 53.37
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-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477271
[(2E)-3,7-dimethylocta-2,6-dienyl] 1,3-diphenylpyrazole-5-carboxylate
CID 52920577
methyl 5-(4-fluorophenyl)-1-phenyl-1H-pyrazole-3-carboxylate
CID 748159
[(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate
CID 52920575
[(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxylate
CID 52920578
Ethyl 4-[(tert-butylamino)methyl]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate
CID 162643594
Ethyl 1-(3-nitrobenzoyl)indazole-3-carboxylate
CID 56680167
Methyl 6-nitro-1-phenyl-1H-indazole-3-carboxylate
CID 71396554
3-(4-Fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxylic acid
CID 812160
Ethyl 1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate
CID 24747893
Methyl 1-(3-methylbenzoyl)-7-nitroindazole-3-carboxylate
CID 73347560
Ethyl 4-[(tert-butylamino)methyl]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate;hydrochloride
CID 162643593

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 5-(4-fluorophenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate (CID 141141763) is methyl 5-(4-fluorophenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(4-fluorophenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate is COC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of methyl 5-(4-fluorophenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate?
The InChIKey is PAYNYCLILNJWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O4/c1-25-17(22)13-10-16(11-6-8-12(18)9-7-11)20(19-13)14-4-2-3-5-15(14)21(23)24/h2-10H,1H3.
What are the key properties of methyl 5-(4-fluorophenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate?
methyl 5-(4-fluorophenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate has a molecular weight of 341.30 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorophenyl)-1-(2-nitrophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 141141763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).