[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 3-chlorobenzoate

C13H9Cl2F3N2O2 — CID 1477045

IUPAC[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 3-chlorobenzoate
SMILESCn1nc(C(F)(F)F)c(COC(=O)c2cccc(Cl)c2)c1Cl
InChIInChI=1S/C13H9Cl2F3N2O2/c1-20-11(15)9(10(19-20)13(16,17)18)6-22-12(21)7-3-2-4-8(14)5-7/h2-5H,6H2,1H3
InChIKeyYICBUKWCXYRDEH-UHFFFAOYSA-N
MW353.13 g/mol
LogP4.10
Rot. Bonds3

About [5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 3-chlorobenzoate

[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 3-chlorobenzoate (PubChem CID 1477045) has the molecular formula C13H9Cl2F3N2O2 and a molecular weight of 353.13 g/mol. Its IUPAC name is [5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 3-chlorobenzoate.

Molecular Properties

Compound Name[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 3-chlorobenzoate
PubChem CID1477045
Molecular FormulaC13H9Cl2F3N2O2
Molecular Weight353.13 g/mol
Exact Mass352.00
IUPAC Name[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 3-chlorobenzoate
SMILESCn1nc(C(F)(F)F)c(COC(=O)c2cccc(Cl)c2)c1Cl
InChIInChI=1S/C13H9Cl2F3N2O2/c1-20-11(15)9(10(19-20)13(16,17)18)6-22-12(21)7-3-2-4-8(14)5-7/h2-5H,6H2,1H3
InChIKeyYICBUKWCXYRDEH-UHFFFAOYSA-N
XLogP4.10
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.13
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 3-chlorobenzoate 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 [5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 3-chlorobenzoate?
The IUPAC name of [5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 3-chlorobenzoate (CID 1477045) is [5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 3-chlorobenzoate.
What is the SMILES notation for [5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 3-chlorobenzoate?
The canonical SMILES for [5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 3-chlorobenzoate is Cn1nc(C(F)(F)F)c(COC(=O)c2cccc(Cl)c2)c1Cl.
What is the InChIKey of [5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 3-chlorobenzoate?
The InChIKey is YICBUKWCXYRDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N2O2/c1-20-11(15)9(10(19-20)13(16,17)18)6-22-12(21)7-3-2-4-8(14)5-7/h2-5H,6H2,1H3.
What are the key properties of [5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 3-chlorobenzoate?
[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 3-chlorobenzoate has a molecular weight of 353.13 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 3-chlorobenzoate is sourced from PubChem (CID 1477045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).