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

C13H18F3N3O2 — CID 91095041

IUPACtert-butyl 1-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxylate
SMILESCn1nc(C(F)(F)F)c2c1CCNC2C(=O)OC(C)(C)C
InChIInChI=1S/C13H18F3N3O2/c1-12(2,3)21-11(20)9-8-7(5-6-17-9)19(4)18-10(8)13(14,15)16/h9,17H,5-6H2,1-4H3
InChIKeyPIPINSNDFNBKRL-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.97
Rot. Bonds1

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

tert-butyl 1-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxylate (PubChem CID 91095041) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is tert-butyl 1-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxylate
PubChem CID91095041
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Nametert-butyl 1-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxylate
SMILESCn1nc(C(F)(F)F)c2c1CCNC2C(=O)OC(C)(C)C
InChIInChI=1S/C13H18F3N3O2/c1-12(2,3)21-11(20)9-8-7(5-6-17-9)19(4)18-10(8)13(14,15)16/h9,17H,5-6H2,1-4H3
InChIKeyPIPINSNDFNBKRL-UHFFFAOYSA-N
XLogP1.97
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 1-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-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 tert-butyl 1-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxylate?
The IUPAC name of tert-butyl 1-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxylate (CID 91095041) is tert-butyl 1-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxylate?
The canonical SMILES for tert-butyl 1-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxylate is Cn1nc(C(F)(F)F)c2c1CCNC2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxylate?
The InChIKey is PIPINSNDFNBKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-12(2,3)21-11(20)9-8-7(5-6-17-9)19(4)18-10(8)13(14,15)16/h9,17H,5-6H2,1-4H3.
What are the key properties of tert-butyl 1-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxylate?
tert-butyl 1-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxylate has a molecular weight of 305.30 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 91095041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).