[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] acetate

C17H16ClF3N2O3 — CID 54048011

IUPAC[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] acetate
SMILESCCn1ncc(C(=O)c2cc(C)c(C(F)(F)F)c(C)c2Cl)c1OC(C)=O
InChIInChI=1S/C17H16ClF3N2O3/c1-5-23-16(26-10(4)24)12(7-22-23)15(25)11-6-8(2)13(17(19,20)21)9(3)14(11)18/h6-7H,5H2,1-4H3
InChIKeyLQXGTPKBPBTVHP-UHFFFAOYSA-N
MW388.77 g/mol
LogP4.35
Rot. Bonds4

About [4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] acetate

[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] acetate (PubChem CID 54048011) has the molecular formula C17H16ClF3N2O3 and a molecular weight of 388.77 g/mol. Its IUPAC name is [4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] acetate
PubChem CID54048011
Molecular FormulaC17H16ClF3N2O3
Molecular Weight388.77 g/mol
Exact Mass388.08
IUPAC Name[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] acetate
SMILESCCn1ncc(C(=O)c2cc(C)c(C(F)(F)F)c(C)c2Cl)c1OC(C)=O
InChIInChI=1S/C17H16ClF3N2O3/c1-5-23-16(26-10(4)24)12(7-22-23)15(25)11-6-8(2)13(17(19,20)21)9(3)14(11)18/h6-7H,5H2,1-4H3
InChIKeyLQXGTPKBPBTVHP-UHFFFAOYSA-N
XLogP4.35
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.77
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] acetate?
The IUPAC name of [4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] acetate (CID 54048011) is [4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] acetate.
What is the SMILES notation for [4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] acetate?
The canonical SMILES for [4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] acetate is CCn1ncc(C(=O)c2cc(C)c(C(F)(F)F)c(C)c2Cl)c1OC(C)=O.
What is the InChIKey of [4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] acetate?
The InChIKey is LQXGTPKBPBTVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O3/c1-5-23-16(26-10(4)24)12(7-22-23)15(25)11-6-8(2)13(17(19,20)21)9(3)14(11)18/h6-7H,5H2,1-4H3.
What are the key properties of [4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] acetate?
[4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] acetate has a molecular weight of 388.77 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-3,5-dimethyl-4-(trifluoromethyl)benzoyl]-1-ethylpyrazol-5-yl] acetate is sourced from PubChem (CID 54048011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).