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

C11H16IN3O2 — CID 10427869

IUPACtert-butyl 3-iodo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(I)c2C1
InChIInChI=1S/C11H16IN3O2/c1-11(2,3)17-10(16)15-5-4-8-7(6-15)9(12)14-13-8/h4-6H2,1-3H3,(H,13,14)
InChIKeyQXSGVQDVERTESA-UHFFFAOYSA-N
MW349.17 g/mol
LogP2.31
Rot. Bonds

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

tert-butyl 3-iodo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 10427869) has the molecular formula C11H16IN3O2 and a molecular weight of 349.17 g/mol. Its IUPAC name is tert-butyl 3-iodo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-iodo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID10427869
Molecular FormulaC11H16IN3O2
Molecular Weight349.17 g/mol
Exact Mass349.03
IUPAC Nametert-butyl 3-iodo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(I)c2C1
InChIInChI=1S/C11H16IN3O2/c1-11(2,3)17-10(16)15-5-4-8-7(6-15)9(12)14-13-8/h4-6H2,1-3H3,(H,13,14)
InChIKeyQXSGVQDVERTESA-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'}

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Related Compounds

5-Boc-1,4,6,7-tetrahydropyrazolo[4,3-C]pyridine
CID 10398680
tert-Butyl 7,7-dimethyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxylate
CID 37818370
tert-butyl 3-amino-1H,4H,5H,6H,7H-pyrazolo(4,3-c)pyridine-5-carboxylate
CID 67201367
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
tert-butyl 3-iodo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118561331
tert-butyl 3-(aminomethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 71305925
tert-butyl 1-(cyclopropylmethyl)-3-iodo-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 138109196
tert-butyl 3-(chloromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate hydrochloride
CID 138991473
tert-butyl N-(3-iodo-4,5,6,7-tetrahydro-1H-indazol-5-yl)carbamate
CID 165845817
ethyl 4-(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)piperidine-1-carboxylate
CID 129610974
tert-Butyl 3-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[3,4-c]pyridine-6(7H)-carboxylate
CID 50992799

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-iodo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-iodo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 10427869) is tert-butyl 3-iodo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-iodo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-iodo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]nc(I)c2C1.
What is the InChIKey of tert-butyl 3-iodo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is QXSGVQDVERTESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O2/c1-11(2,3)17-10(16)15-5-4-8-7(6-15)9(12)14-13-8/h4-6H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl 3-iodo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-iodo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-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-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 10427869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).