2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl]oxy-1-phenylethanone

C22H18ClF3N2O3 — CID 54051143

IUPAC2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl]oxy-1-phenylethanone
SMILESCc1cc(C(=O)c2cnn(C)c2OCC(=O)c2ccccc2)c(Cl)c(C)c1C(F)(F)F
InChIInChI=1S/C22H18ClF3N2O3/c1-12-9-15(19(23)13(2)18(12)22(24,25)26)20(30)16-10-27-28(3)21(16)31-11-17(29)14-7-5-4-6-8-14/h4-10H,11H2,1-3H3
InChIKeyLSYDVQLIAIHGSF-UHFFFAOYSA-N
MW450.84 g/mol
LogP5.20
Rot. Bonds6

About 2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl]oxy-1-phenylethanone

2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl]oxy-1-phenylethanone (PubChem CID 54051143) has the molecular formula C22H18ClF3N2O3 and a molecular weight of 450.84 g/mol. Its IUPAC name is 2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl]oxy-1-phenylethanone.

Molecular Properties

Compound Name2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl]oxy-1-phenylethanone
PubChem CID54051143
Molecular FormulaC22H18ClF3N2O3
Molecular Weight450.84 g/mol
Exact Mass450.10
IUPAC Name2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl]oxy-1-phenylethanone
SMILESCc1cc(C(=O)c2cnn(C)c2OCC(=O)c2ccccc2)c(Cl)c(C)c1C(F)(F)F
InChIInChI=1S/C22H18ClF3N2O3/c1-12-9-15(19(23)13(2)18(12)22(24,25)26)20(30)16-10-27-28(3)21(16)31-11-17(29)14-7-5-4-6-8-14/h4-10H,11H2,1-3H3
InChIKeyLSYDVQLIAIHGSF-UHFFFAOYSA-N
XLogP5.20
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.84
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl]oxy-1-phenylethanone?
The IUPAC name of 2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl]oxy-1-phenylethanone (CID 54051143) is 2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl]oxy-1-phenylethanone.
What is the SMILES notation for 2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl]oxy-1-phenylethanone?
The canonical SMILES for 2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl]oxy-1-phenylethanone is Cc1cc(C(=O)c2cnn(C)c2OCC(=O)c2ccccc2)c(Cl)c(C)c1C(F)(F)F.
What is the InChIKey of 2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl]oxy-1-phenylethanone?
The InChIKey is LSYDVQLIAIHGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O3/c1-12-9-15(19(23)13(2)18(12)22(24,25)26)20(30)16-10-27-28(3)21(16)31-11-17(29)14-7-5-4-6-8-14/h4-10H,11H2,1-3H3.
What are the key properties of 2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl]oxy-1-phenylethanone?
2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl]oxy-1-phenylethanone has a molecular weight of 450.84 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-methylpyrazol-5-yl]oxy-1-phenylethanone is sourced from PubChem (CID 54051143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).