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

C25H19ClN2O4 — CID 1217564

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H19ClN2O4/c1-31-21-13-9-18(10-14-21)24-22(15-28(27-24)20-5-3-2-4-6-20)25(30)32-16-23(29)17-7-11-19(26)12-8-17/h2-15H,16H2,1H3
InChIKeyLRBWAHBMLFINCL-UHFFFAOYSA-N
MW446.89 g/mol
LogP5.24
Rot. Bonds7

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

[2-(4-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 1217564) has the molecular formula C25H19ClN2O4 and a molecular weight of 446.89 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID1217564
Molecular FormulaC25H19ClN2O4
Molecular Weight446.89 g/mol
Exact Mass446.10
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H19ClN2O4/c1-31-21-13-9-18(10-14-21)24-22(15-28(27-24)20-5-3-2-4-6-20)25(30)32-16-23(29)17-7-11-19(26)12-8-17/h2-15H,16H2,1H3
InChIKeyLRBWAHBMLFINCL-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-(4-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate (CID 1217564) is [2-(4-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is LRBWAHBMLFINCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O4/c1-31-21-13-9-18(10-14-21)24-22(15-28(27-24)20-5-3-2-4-6-20)25(30)32-16-23(29)17-7-11-19(26)12-8-17/h2-15H,16H2,1H3.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
[2-(4-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-(4-chlorophenyl)-2-oxoethyl] 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 1217564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).