tert-butyl 3-iodo-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate

C11H16IN3O2 — CID 118561331

IUPACtert-butyl 3-iodo-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(I)n[nH]c2C1
InChIInChI=1S/C11H16IN3O2/c1-11(2,3)17-10(16)15-5-4-7-8(6-15)13-14-9(7)12/h4-6H2,1-3H3,(H,13,14)
InChIKeyLYCQKRAQASWYKU-UHFFFAOYSA-N
MW349.17 g/mol
LogP2.31
Rot. Bonds

About tert-butyl 3-iodo-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate

tert-butyl 3-iodo-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 118561331) has the molecular formula C11H16IN3O2 and a molecular weight of 349.17 g/mol. Its IUPAC name is tert-butyl 3-iodo-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-iodo-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID118561331
Molecular FormulaC11H16IN3O2
Molecular Weight349.17 g/mol
Exact Mass349.03
IUPAC Nametert-butyl 3-iodo-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(I)n[nH]c2C1
InChIInChI=1S/C11H16IN3O2/c1-11(2,3)17-10(16)15-5-4-7-8(6-15)13-14-9(7)12/h4-6H2,1-3H3,(H,13,14)
InChIKeyLYCQKRAQASWYKU-UHFFFAOYSA-N
XLogP2.31
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 3-iodo-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

Related Compounds

tert-butyl 3-iodo-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 10427869
tert-butyl 3-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 49759218
tert-butyl 3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 56773879
1,1-Dimethylethyl 1,4,5,7-tetrahydro-6H-pyrazolo(3,4-c)pyridine-6-carboxylate
CID 57345832
tert-butyl 3-amino-2H,4H,5H,6H,7H-pyrazolo(3,4-c)pyridine-6-carboxylate
CID 71695397
5-Boc-3-methyl-4,6-dihydro-1H-pyrrolo[3,4-C]pyrazole
CID 72207598
tert-butyl 3-(aminomethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 71305925
tert-butyl 3-(chloromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate hydrochloride
CID 138991473
tert-Butyl 3-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[3,4-c]pyridine-6(7H)-carboxylate
CID 50992799
3-(Trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid
CID 69516954
Tert-butyl 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 86604100
Prop-1-en-2-yl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 89059550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-iodo-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-iodo-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate (CID 118561331) is tert-butyl 3-iodo-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-iodo-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-iodo-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(I)n[nH]c2C1.
What is the InChIKey of tert-butyl 3-iodo-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is LYCQKRAQASWYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O2/c1-11(2,3)17-10(16)15-5-4-7-8(6-15)13-14-9(7)12/h4-6H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl 3-iodo-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 3-iodo-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 349.17 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-iodo-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 118561331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).