tert-butyl 3-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C18H25N3O4 — CID 150034116

IUPACtert-butyl 3-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCOC(=O)C12CC(c3n[nH]c4c3CN(C(=O)OC(C)(C)C)CC4)(C1)C2
InChIInChI=1S/C18H25N3O4/c1-16(2,3)25-15(23)21-6-5-12-11(7-21)13(20-19-12)17-8-18(9-17,10-17)14(22)24-4/h5-10H2,1-4H3,(H,19,20)
InChIKeyDHWWPDKAQVGNTC-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.30
Rot. Bonds2

About tert-butyl 3-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 150034116) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is tert-butyl 3-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID150034116
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nametert-butyl 3-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCOC(=O)C12CC(c3n[nH]c4c3CN(C(=O)OC(C)(C)C)CC4)(C1)C2
InChIInChI=1S/C18H25N3O4/c1-16(2,3)25-15(23)21-6-5-12-11(7-21)13(20-19-12)17-8-18(9-17,10-17)14(22)24-4/h5-10H2,1-4H3,(H,19,20)
InChIKeyDHWWPDKAQVGNTC-UHFFFAOYSA-N
XLogP2.30
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-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 3-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 150034116) is tert-butyl 3-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is COC(=O)C12CC(c3n[nH]c4c3CN(C(=O)OC(C)(C)C)CC4)(C1)C2.
What is the InChIKey of tert-butyl 3-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is DHWWPDKAQVGNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-16(2,3)25-15(23)21-6-5-12-11(7-21)13(20-19-12)17-8-18(9-17,10-17)14(22)24-4/h5-10H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl 3-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methoxycarbonyl-1-bicyclo[1.1.1]pentanyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 150034116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).