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

C21H16ClF3N2O3 — CID 70580470

IUPAC2-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone
SMILESCc1nn(C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C21H16ClF3N2O3/c1-12-18(19(29)15-9-8-14(10-16(15)22)21(23,24)25)20(27(2)26-12)30-11-17(28)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyKDTTXTHIBPMEBS-UHFFFAOYSA-N
MW436.82 g/mol
LogP4.89
Rot. Bonds6

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

2-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone (PubChem CID 70580470) has the molecular formula C21H16ClF3N2O3 and a molecular weight of 436.82 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone
PubChem CID70580470
Molecular FormulaC21H16ClF3N2O3
Molecular Weight436.82 g/mol
Exact Mass436.08
IUPAC Name2-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone
SMILESCc1nn(C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C21H16ClF3N2O3/c1-12-18(19(29)15-9-8-14(10-16(15)22)21(23,24)25)20(27(2)26-12)30-11-17(28)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyKDTTXTHIBPMEBS-UHFFFAOYSA-N
XLogP4.89
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.82
LogP ≤ 54.89
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-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone?
The IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone (CID 70580470) is 2-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone.
What is the SMILES notation for 2-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone?
The canonical SMILES for 2-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone is Cc1nn(C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone?
The InChIKey is KDTTXTHIBPMEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O3/c1-12-18(19(29)15-9-8-14(10-16(15)22)21(23,24)25)20(27(2)26-12)30-11-17(28)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3.
What are the key properties of 2-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone?
2-[4-[2-chloro-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone has a molecular weight of 436.82 g/mol, XLogP of 4.89, 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-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone is sourced from PubChem (CID 70580470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).