(4-chloro-2-pyridinyl)methyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate

C13H11ClF3N3O2 — CID 126813658

IUPAC(4-chloro-2-pyridinyl)methyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCc1cc(C(F)(F)F)nn1CC(=O)OCc1cc(Cl)ccn1
InChIInChI=1S/C13H11ClF3N3O2/c1-8-4-11(13(15,16)17)19-20(8)6-12(21)22-7-10-5-9(14)2-3-18-10/h2-5H,6-7H2,1H3
InChIKeyGJYOBDNIKLOECQ-UHFFFAOYSA-N
MW333.70 g/mol
LogP3.00
Rot. Bonds4

About (4-chloro-2-pyridinyl)methyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate

(4-chloro-2-pyridinyl)methyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 126813658) has the molecular formula C13H11ClF3N3O2 and a molecular weight of 333.70 g/mol. Its IUPAC name is (4-chloro-2-pyridinyl)methyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Name(4-chloro-2-pyridinyl)methyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID126813658
Molecular FormulaC13H11ClF3N3O2
Molecular Weight333.70 g/mol
Exact Mass333.05
IUPAC Name(4-chloro-2-pyridinyl)methyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCc1cc(C(F)(F)F)nn1CC(=O)OCc1cc(Cl)ccn1
InChIInChI=1S/C13H11ClF3N3O2/c1-8-4-11(13(15,16)17)19-20(8)6-12(21)22-7-10-5-9(14)2-3-18-10/h2-5H,6-7H2,1H3
InChIKeyGJYOBDNIKLOECQ-UHFFFAOYSA-N
XLogP3.00
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-chloro-2-pyridinyl)methyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-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-chloro-2-pyridinyl)methyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of (4-chloro-2-pyridinyl)methyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 126813658) is (4-chloro-2-pyridinyl)methyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for (4-chloro-2-pyridinyl)methyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for (4-chloro-2-pyridinyl)methyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate is Cc1cc(C(F)(F)F)nn1CC(=O)OCc1cc(Cl)ccn1.
What is the InChIKey of (4-chloro-2-pyridinyl)methyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is GJYOBDNIKLOECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O2/c1-8-4-11(13(15,16)17)19-20(8)6-12(21)22-7-10-5-9(14)2-3-18-10/h2-5H,6-7H2,1H3.
What are the key properties of (4-chloro-2-pyridinyl)methyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
(4-chloro-2-pyridinyl)methyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 333.70 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-pyridinyl)methyl 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 126813658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).