2-(2-chlorophenyl)-1-[2-methoxy-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone

C20H16ClF3N2O2 — CID 58443639

IUPAC2-(2-chlorophenyl)-1-[2-methoxy-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone
SMILESCOc1cc(-n2nc(C)cc2C(F)(F)F)ccc1C(=O)Cc1ccccc1Cl
InChIInChI=1S/C20H16ClF3N2O2/c1-12-9-19(20(22,23)24)26(25-12)14-7-8-15(18(11-14)28-2)17(27)10-13-5-3-4-6-16(13)21/h3-9,11H,10H2,1-2H3
InChIKeyWJKWHSYZAQDBSS-UHFFFAOYSA-N
MW408.81 g/mol
LogP5.29
Rot. Bonds5

About 2-(2-chlorophenyl)-1-[2-methoxy-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone

2-(2-chlorophenyl)-1-[2-methoxy-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone (PubChem CID 58443639) has the molecular formula C20H16ClF3N2O2 and a molecular weight of 408.81 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[2-methoxy-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[2-methoxy-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone
PubChem CID58443639
Molecular FormulaC20H16ClF3N2O2
Molecular Weight408.81 g/mol
Exact Mass408.09
IUPAC Name2-(2-chlorophenyl)-1-[2-methoxy-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone
SMILESCOc1cc(-n2nc(C)cc2C(F)(F)F)ccc1C(=O)Cc1ccccc1Cl
InChIInChI=1S/C20H16ClF3N2O2/c1-12-9-19(20(22,23)24)26(25-12)14-7-8-15(18(11-14)28-2)17(27)10-13-5-3-4-6-16(13)21/h3-9,11H,10H2,1-2H3
InChIKeyWJKWHSYZAQDBSS-UHFFFAOYSA-N
XLogP5.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.81
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[2-methoxy-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone?
The IUPAC name of 2-(2-chlorophenyl)-1-[2-methoxy-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone (CID 58443639) is 2-(2-chlorophenyl)-1-[2-methoxy-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[2-methoxy-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone?
The canonical SMILES for 2-(2-chlorophenyl)-1-[2-methoxy-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone is COc1cc(-n2nc(C)cc2C(F)(F)F)ccc1C(=O)Cc1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-1-[2-methoxy-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone?
The InChIKey is WJKWHSYZAQDBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O2/c1-12-9-19(20(22,23)24)26(25-12)14-7-8-15(18(11-14)28-2)17(27)10-13-5-3-4-6-16(13)21/h3-9,11H,10H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-1-[2-methoxy-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone?
2-(2-chlorophenyl)-1-[2-methoxy-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone has a molecular weight of 408.81 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[2-methoxy-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 58443639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).