methyl 5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate

C17H13FN2O2 — CID 748159

IUPACmethyl 5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C17H13FN2O2/c1-22-17(21)15-11-16(12-7-9-13(18)10-8-12)20(19-15)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeySPQJBAUZMNPEHF-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.46
Rot. Bonds3

About methyl 5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate

methyl 5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate (PubChem CID 748159) has the molecular formula C17H13FN2O2 and a molecular weight of 296.30 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate
PubChem CID748159
Molecular FormulaC17H13FN2O2
Molecular Weight296.30 g/mol
Exact Mass296.10
IUPAC Namemethyl 5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C17H13FN2O2/c1-22-17(21)15-11-16(12-7-9-13(18)10-8-12)20(19-15)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeySPQJBAUZMNPEHF-UHFFFAOYSA-N
XLogP3.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate?
The IUPAC name of methyl 5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate (CID 748159) is methyl 5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate is COC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccccc2)n1.
What is the InChIKey of methyl 5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate?
The InChIKey is SPQJBAUZMNPEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2/c1-22-17(21)15-11-16(12-7-9-13(18)10-8-12)20(19-15)14-5-3-2-4-6-14/h2-11H,1H3.
What are the key properties of methyl 5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate?
methyl 5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate has a molecular weight of 296.30 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 748159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).