[3-chloro-4-(trifluoromethyl)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate

C15H13ClF3N3O2 — CID 66662798

IUPAC[3-chloro-4-(trifluoromethyl)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESO=C(OCc1ccc(C(F)(F)F)c(Cl)c1)N1CCc2cn[nH]c2C1
InChIInChI=1S/C15H13ClF3N3O2/c16-12-5-9(1-2-11(12)15(17,18)19)8-24-14(23)22-4-3-10-6-20-21-13(10)7-22/h1-2,5-6H,3-4,7-8H2,(H,20,21)
InChIKeyFSJXNBOXKBKDRH-UHFFFAOYSA-N
MW359.74 g/mol
LogP3.78
Rot. Bonds2

About [3-chloro-4-(trifluoromethyl)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate

[3-chloro-4-(trifluoromethyl)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 66662798) has the molecular formula C15H13ClF3N3O2 and a molecular weight of 359.74 g/mol. Its IUPAC name is [3-chloro-4-(trifluoromethyl)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name[3-chloro-4-(trifluoromethyl)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID66662798
Molecular FormulaC15H13ClF3N3O2
Molecular Weight359.74 g/mol
Exact Mass359.06
IUPAC Name[3-chloro-4-(trifluoromethyl)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESO=C(OCc1ccc(C(F)(F)F)c(Cl)c1)N1CCc2cn[nH]c2C1
InChIInChI=1S/C15H13ClF3N3O2/c16-12-5-9(1-2-11(12)15(17,18)19)8-24-14(23)22-4-3-10-6-20-21-13(10)7-22/h1-2,5-6H,3-4,7-8H2,(H,20,21)
InChIKeyFSJXNBOXKBKDRH-UHFFFAOYSA-N
XLogP3.78
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.74
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-chloro-4-(trifluoromethyl)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate 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 [3-chloro-4-(trifluoromethyl)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of [3-chloro-4-(trifluoromethyl)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate (CID 66662798) is [3-chloro-4-(trifluoromethyl)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for [3-chloro-4-(trifluoromethyl)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for [3-chloro-4-(trifluoromethyl)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate is O=C(OCc1ccc(C(F)(F)F)c(Cl)c1)N1CCc2cn[nH]c2C1.
What is the InChIKey of [3-chloro-4-(trifluoromethyl)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is FSJXNBOXKBKDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3O2/c16-12-5-9(1-2-11(12)15(17,18)19)8-24-14(23)22-4-3-10-6-20-21-13(10)7-22/h1-2,5-6H,3-4,7-8H2,(H,20,21).
What are the key properties of [3-chloro-4-(trifluoromethyl)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
[3-chloro-4-(trifluoromethyl)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 359.74 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(trifluoromethyl)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 66662798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).