2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone

C20H16ClF3N2O — CID 147201304

IUPAC2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)Cc1ccn(Cc2cc(Cl)ccc2C(F)(F)F)n1
InChIInChI=1S/C20H16ClF3N2O/c1-13-4-2-3-5-17(13)19(27)11-16-8-9-26(25-16)12-14-10-15(21)6-7-18(14)20(22,23)24/h2-10H,11-12H2,1H3
InChIKeyCDJMNSBKUWUTBN-UHFFFAOYSA-N
MW392.81 g/mol
LogP5.34
Rot. Bonds5

About 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone

2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone (PubChem CID 147201304) has the molecular formula C20H16ClF3N2O and a molecular weight of 392.81 g/mol. Its IUPAC name is 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone
PubChem CID147201304
Molecular FormulaC20H16ClF3N2O
Molecular Weight392.81 g/mol
Exact Mass392.09
IUPAC Name2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)Cc1ccn(Cc2cc(Cl)ccc2C(F)(F)F)n1
InChIInChI=1S/C20H16ClF3N2O/c1-13-4-2-3-5-17(13)19(27)11-16-8-9-26(25-16)12-14-10-15(21)6-7-18(14)20(22,23)24/h2-10H,11-12H2,1H3
InChIKeyCDJMNSBKUWUTBN-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-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone?
The IUPAC name of 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone (CID 147201304) is 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone.
What is the SMILES notation for 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone?
The canonical SMILES for 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone is Cc1ccccc1C(=O)Cc1ccn(Cc2cc(Cl)ccc2C(F)(F)F)n1.
What is the InChIKey of 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone?
The InChIKey is CDJMNSBKUWUTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O/c1-13-4-2-3-5-17(13)19(27)11-16-8-9-26(25-16)12-14-10-15(21)6-7-18(14)20(22,23)24/h2-10H,11-12H2,1H3.
What are the key properties of 2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone?
2-[1-[[5-chloro-2-(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-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]-1-(2-methylphenyl)ethanone is sourced from PubChem (CID 147201304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).