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

C22H15ClN2O2 — CID 1342150

IUPACphenyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESO=C(Oc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2O2/c23-17-13-11-16(12-14-17)21-20(22(26)27-19-9-5-2-6-10-19)15-25(24-21)18-7-3-1-4-8-18/h1-15H
InChIKeyPOVWIDMOYCSOAG-UHFFFAOYSA-N
MW374.83 g/mol
LogP5.41
Rot. Bonds4

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

phenyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 1342150) has the molecular formula C22H15ClN2O2 and a molecular weight of 374.83 g/mol. Its IUPAC name is phenyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namephenyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID1342150
Molecular FormulaC22H15ClN2O2
Molecular Weight374.83 g/mol
Exact Mass374.08
IUPAC Namephenyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESO=C(Oc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2O2/c23-17-13-11-16(12-14-17)21-20(22(26)27-19-9-5-2-6-10-19)15-25(24-21)18-7-3-1-4-8-18/h1-15H
InChIKeyPOVWIDMOYCSOAG-UHFFFAOYSA-N
XLogP5.41
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.83
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of phenyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate (CID 1342150) is phenyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for phenyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for phenyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is O=C(Oc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of phenyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is POVWIDMOYCSOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O2/c23-17-13-11-16(12-14-17)21-20(22(26)27-19-9-5-2-6-10-19)15-25(24-21)18-7-3-1-4-8-18/h1-15H.
What are the key properties of phenyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate?
phenyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 374.83 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 1342150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).