methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate

C17H13ClN2O2 — CID 740220

IUPACmethyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2O2/c1-22-17(21)15-11-20(14-5-3-2-4-6-14)19-16(15)12-7-9-13(18)10-8-12/h2-11H,1H3
InChIKeyFCFZZVDTZKNEJR-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.98
Rot. Bonds3

About methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate

methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 740220) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID740220
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Namemethyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2O2/c1-22-17(21)15-11-20(14-5-3-2-4-6-14)19-16(15)12-7-9-13(18)10-8-12/h2-11H,1H3
InChIKeyFCFZZVDTZKNEJR-UHFFFAOYSA-N
XLogP3.98
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (CID 740220) is methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is FCFZZVDTZKNEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-22-17(21)15-11-20(14-5-3-2-4-6-14)19-16(15)12-7-9-13(18)10-8-12/h2-11H,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 312.76 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 740220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).