tert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C11H16IN3O2 — CID 121229919

IUPACtert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc(I)cc2C1
InChIInChI=1S/C11H16IN3O2/c1-11(2,3)17-10(16)14-4-5-15-8(7-14)6-9(12)13-15/h6H,4-5,7H2,1-3H3
InChIKeyDIQSCMZKTRUXBO-UHFFFAOYSA-N
MW349.17 g/mol
LogP2.24
Rot. Bonds

About tert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 121229919) has the molecular formula C11H16IN3O2 and a molecular weight of 349.17 g/mol. Its IUPAC name is tert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID121229919
Molecular FormulaC11H16IN3O2
Molecular Weight349.17 g/mol
Exact Mass349.03
IUPAC Nametert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc(I)cc2C1
InChIInChI=1S/C11H16IN3O2/c1-11(2,3)17-10(16)14-4-5-15-8(7-14)6-9(12)13-15/h6H,4-5,7H2,1-3H3
InChIKeyDIQSCMZKTRUXBO-UHFFFAOYSA-N
XLogP2.24
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-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

Related Compounds

tert-butyl 2-(4-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 171367748
tert-butyl 2-(chloromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 130114897
tert-butyl 2-anilino-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170328009
tert-butyl 6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxylate
CID 56972866
tert-butyl 2-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 169145324
tert-butyl 2-(4-chloro-2-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170327871
tert-butyl 2-iodo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate
CID 130115016
tert-butyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 171110226
3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 112547163
5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 124518597
tert-butyl 2-[bis(trideuteriomethyl)carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 176852994
tert-butyl 3-bromo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 70700366

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 121229919) is tert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1CCn2nc(I)cc2C1.
What is the InChIKey of tert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is DIQSCMZKTRUXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3O2/c1-11(2,3)17-10(16)14-4-5-15-8(7-14)6-9(12)13-15/h6H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 349.17 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 121229919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).