(2,4-dichloro-3,5-dimethylphenyl)-[1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone

C22H19Cl2F3N2O2 — CID 54307906

IUPAC(2,4-dichloro-3,5-dimethylphenyl)-[1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone
SMILESCc1cc(C(=O)c2c(C)nn(C)c2OCc2cccc(C(F)(F)F)c2)c(Cl)c(C)c1Cl
InChIInChI=1S/C22H19Cl2F3N2O2/c1-11-8-16(19(24)12(2)18(11)23)20(30)17-13(3)28-29(4)21(17)31-10-14-6-5-7-15(9-14)22(25,26)27/h5-9H,10H2,1-4H3
InChIKeySIVDTWOFHXYDFE-UHFFFAOYSA-N
MW471.31 g/mol
LogP6.48
Rot. Bonds5

About (2,4-dichloro-3,5-dimethylphenyl)-[1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone

(2,4-dichloro-3,5-dimethylphenyl)-[1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone (PubChem CID 54307906) has the molecular formula C22H19Cl2F3N2O2 and a molecular weight of 471.31 g/mol. Its IUPAC name is (2,4-dichloro-3,5-dimethylphenyl)-[1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(2,4-dichloro-3,5-dimethylphenyl)-[1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone
PubChem CID54307906
Molecular FormulaC22H19Cl2F3N2O2
Molecular Weight471.31 g/mol
Exact Mass470.08
IUPAC Name(2,4-dichloro-3,5-dimethylphenyl)-[1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone
SMILESCc1cc(C(=O)c2c(C)nn(C)c2OCc2cccc(C(F)(F)F)c2)c(Cl)c(C)c1Cl
InChIInChI=1S/C22H19Cl2F3N2O2/c1-11-8-16(19(24)12(2)18(11)23)20(30)17-13(3)28-29(4)21(17)31-10-14-6-5-7-15(9-14)22(25,26)27/h5-9H,10H2,1-4H3
InChIKeySIVDTWOFHXYDFE-UHFFFAOYSA-N
XLogP6.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.31
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-3,5-dimethylphenyl)-[1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone?
The IUPAC name of (2,4-dichloro-3,5-dimethylphenyl)-[1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone (CID 54307906) is (2,4-dichloro-3,5-dimethylphenyl)-[1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone.
What is the SMILES notation for (2,4-dichloro-3,5-dimethylphenyl)-[1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone?
The canonical SMILES for (2,4-dichloro-3,5-dimethylphenyl)-[1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone is Cc1cc(C(=O)c2c(C)nn(C)c2OCc2cccc(C(F)(F)F)c2)c(Cl)c(C)c1Cl.
What is the InChIKey of (2,4-dichloro-3,5-dimethylphenyl)-[1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone?
The InChIKey is SIVDTWOFHXYDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N2O2/c1-11-8-16(19(24)12(2)18(11)23)20(30)17-13(3)28-29(4)21(17)31-10-14-6-5-7-15(9-14)22(25,26)27/h5-9H,10H2,1-4H3.
What are the key properties of (2,4-dichloro-3,5-dimethylphenyl)-[1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone?
(2,4-dichloro-3,5-dimethylphenyl)-[1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone has a molecular weight of 471.31 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-3,5-dimethylphenyl)-[1,3-dimethyl-5-[[3-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]methanone is sourced from PubChem (CID 54307906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).