1-(2,6-dichlorophenyl)-2-[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone

C20H15Cl2F3N2O2 — CID 159320562

IUPAC1-(2,6-dichlorophenyl)-2-[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone
SMILESCOc1ccc(Cn2ccc(CC(=O)c3c(Cl)cccc3Cl)n2)c(C(F)(F)F)c1
InChIInChI=1S/C20H15Cl2F3N2O2/c1-29-14-6-5-12(15(10-14)20(23,24)25)11-27-8-7-13(26-27)9-18(28)19-16(21)3-2-4-17(19)22/h2-8,10H,9,11H2,1H3
InChIKeyLDRZPKIUMYFNLK-UHFFFAOYSA-N
MW443.25 g/mol
LogP5.69
Rot. Bonds6

About 1-(2,6-dichlorophenyl)-2-[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone

1-(2,6-dichlorophenyl)-2-[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone (PubChem CID 159320562) has the molecular formula C20H15Cl2F3N2O2 and a molecular weight of 443.25 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-2-[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-2-[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone
PubChem CID159320562
Molecular FormulaC20H15Cl2F3N2O2
Molecular Weight443.25 g/mol
Exact Mass442.05
IUPAC Name1-(2,6-dichlorophenyl)-2-[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone
SMILESCOc1ccc(Cn2ccc(CC(=O)c3c(Cl)cccc3Cl)n2)c(C(F)(F)F)c1
InChIInChI=1S/C20H15Cl2F3N2O2/c1-29-14-6-5-12(15(10-14)20(23,24)25)11-27-8-7-13(26-27)9-18(28)19-16(21)3-2-4-17(19)22/h2-8,10H,9,11H2,1H3
InChIKeyLDRZPKIUMYFNLK-UHFFFAOYSA-N
XLogP5.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.25
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-2-[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone?
The IUPAC name of 1-(2,6-dichlorophenyl)-2-[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone (CID 159320562) is 1-(2,6-dichlorophenyl)-2-[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-2-[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone?
The canonical SMILES for 1-(2,6-dichlorophenyl)-2-[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone is COc1ccc(Cn2ccc(CC(=O)c3c(Cl)cccc3Cl)n2)c(C(F)(F)F)c1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-2-[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone?
The InChIKey is LDRZPKIUMYFNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N2O2/c1-29-14-6-5-12(15(10-14)20(23,24)25)11-27-8-7-13(26-27)9-18(28)19-16(21)3-2-4-17(19)22/h2-8,10H,9,11H2,1H3.
What are the key properties of 1-(2,6-dichlorophenyl)-2-[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone?
1-(2,6-dichlorophenyl)-2-[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone has a molecular weight of 443.25 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-2-[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 159320562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).