[2-(2-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate

C25H19ClN2O4 — CID 53318012

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C25H19ClN2O4/c1-31-19-13-11-17(12-14-19)24-21(15-28(27-24)18-7-3-2-4-8-18)25(30)32-16-23(29)20-9-5-6-10-22(20)26/h2-15H,16H2,1H3
InChIKeyJNACCBSRACUOCK-UHFFFAOYSA-N
MW446.89 g/mol
LogP5.24
Rot. Bonds7

About [2-(2-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate

[2-(2-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 53318012) has the molecular formula C25H19ClN2O4 and a molecular weight of 446.89 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID53318012
Molecular FormulaC25H19ClN2O4
Molecular Weight446.89 g/mol
Exact Mass446.10
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C25H19ClN2O4/c1-31-19-13-11-17(12-14-19)24-21(15-28(27-24)18-7-3-2-4-8-18)25(30)32-16-23(29)20-9-5-6-10-22(20)26/h2-15H,16H2,1H3
InChIKeyJNACCBSRACUOCK-UHFFFAOYSA-N
XLogP5.24
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.89
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate (CID 53318012) is [2-(2-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is JNACCBSRACUOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O4/c1-31-19-13-11-17(12-14-19)24-21(15-28(27-24)18-7-3-2-4-8-18)25(30)32-16-23(29)20-9-5-6-10-22(20)26/h2-15H,16H2,1H3.
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
[2-(2-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 446.89 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 53318012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).