3-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-4-chlorobenzoic acid

C17H20ClN3O2 — CID 110458961

IUPAC3-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-4-chlorobenzoic acid
SMILESCC(C)(C)c1nn(-c2cc(C(=O)O)ccc2Cl)c2c1CNCC2
InChIInChI=1S/C17H20ClN3O2/c1-17(2,3)15-11-9-19-7-6-13(11)21(20-15)14-8-10(16(22)23)4-5-12(14)18/h4-5,8,19H,6-7,9H2,1-3H3,(H,22,23)
InChIKeyUJMYKKKCKPHKFN-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.17
Rot. Bonds2

About 3-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-4-chlorobenzoic acid

3-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-4-chlorobenzoic acid (PubChem CID 110458961) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-4-chlorobenzoic acid
PubChem CID110458961
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name3-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-4-chlorobenzoic acid
SMILESCC(C)(C)c1nn(-c2cc(C(=O)O)ccc2Cl)c2c1CNCC2
InChIInChI=1S/C17H20ClN3O2/c1-17(2,3)15-11-9-19-7-6-13(11)21(20-15)14-8-10(16(22)23)4-5-12(14)18/h4-5,8,19H,6-7,9H2,1-3H3,(H,22,23)
InChIKeyUJMYKKKCKPHKFN-UHFFFAOYSA-N
XLogP3.17
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-4-chlorobenzoic acid 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-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-4-chlorobenzoic acid?
The IUPAC name of 3-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-4-chlorobenzoic acid (CID 110458961) is 3-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-4-chlorobenzoic acid.
What is the SMILES notation for 3-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-4-chlorobenzoic acid?
The canonical SMILES for 3-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-4-chlorobenzoic acid is CC(C)(C)c1nn(-c2cc(C(=O)O)ccc2Cl)c2c1CNCC2.
What is the InChIKey of 3-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-4-chlorobenzoic acid?
The InChIKey is UJMYKKKCKPHKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-17(2,3)15-11-9-19-7-6-13(11)21(20-15)14-8-10(16(22)23)4-5-12(14)18/h4-5,8,19H,6-7,9H2,1-3H3,(H,22,23).
What are the key properties of 3-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-4-chlorobenzoic acid?
3-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-4-chlorobenzoic acid has a molecular weight of 333.82 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)-4-chlorobenzoic acid is sourced from PubChem (CID 110458961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).