2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone

C20H16ClF3N2O — CID 160700210

IUPAC2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)Cc1ccn(Cc2c(Cl)cccc2C(F)(F)F)n1
InChIInChI=1S/C20H16ClF3N2O/c1-13-5-2-3-6-15(13)19(27)11-14-9-10-26(25-14)12-16-17(20(22,23)24)7-4-8-18(16)21/h2-10H,11-12H2,1H3
InChIKeyRQNCUTXFRUVKCA-UHFFFAOYSA-N
MW392.81 g/mol
LogP5.34
Rot. Bonds5

About 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone

2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone (PubChem CID 160700210) has the molecular formula C20H16ClF3N2O and a molecular weight of 392.81 g/mol. Its IUPAC name is 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone
PubChem CID160700210
Molecular FormulaC20H16ClF3N2O
Molecular Weight392.81 g/mol
Exact Mass392.09
IUPAC Name2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)Cc1ccn(Cc2c(Cl)cccc2C(F)(F)F)n1
InChIInChI=1S/C20H16ClF3N2O/c1-13-5-2-3-6-15(13)19(27)11-14-9-10-26(25-14)12-16-17(20(22,23)24)7-4-8-18(16)21/h2-10H,11-12H2,1H3
InChIKeyRQNCUTXFRUVKCA-UHFFFAOYSA-N
XLogP5.34
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.81
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone?
The IUPAC name of 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone (CID 160700210) is 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone.
What is the SMILES notation for 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone?
The canonical SMILES for 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone is Cc1ccccc1C(=O)Cc1ccn(Cc2c(Cl)cccc2C(F)(F)F)n1.
What is the InChIKey of 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone?
The InChIKey is RQNCUTXFRUVKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O/c1-13-5-2-3-6-15(13)19(27)11-14-9-10-26(25-14)12-16-17(20(22,23)24)7-4-8-18(16)21/h2-10H,11-12H2,1H3.
What are the key properties of 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone?
2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone has a molecular weight of 392.81 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone is sourced from PubChem (CID 160700210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).