tert-butyl 1-(cyclopropylmethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C15H22IN3O2 — CID 138109196

IUPACtert-butyl 1-(cyclopropylmethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(I)nn2CC2CC2)C1
InChIInChI=1S/C15H22IN3O2/c1-15(2,3)21-14(20)18-7-6-12-11(9-18)13(16)17-19(12)8-10-4-5-10/h10H,4-9H2,1-3H3
InChIKeyRNDFCXGCIMWTHG-UHFFFAOYSA-N
MW403.26 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl 1-(cyclopropylmethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 1-(cyclopropylmethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 138109196) has the molecular formula C15H22IN3O2 and a molecular weight of 403.26 g/mol. Its IUPAC name is tert-butyl 1-(cyclopropylmethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(cyclopropylmethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID138109196
Molecular FormulaC15H22IN3O2
Molecular Weight403.26 g/mol
Exact Mass403.08
IUPAC Nametert-butyl 1-(cyclopropylmethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(I)nn2CC2CC2)C1
InChIInChI=1S/C15H22IN3O2/c1-15(2,3)21-14(20)18-7-6-12-11(9-18)13(16)17-19(12)8-10-4-5-10/h10H,4-9H2,1-3H3
InChIKeyRNDFCXGCIMWTHG-UHFFFAOYSA-N
XLogP3.19
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-iodo-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 10427869
tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 154727609
tert-butyl 3-iodo-2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 132354122
tert-butyl 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 69178130
tert-butyl 1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 86604101
tert-butyl 1-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 90167554
tert-butyl 1-ethyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118357670
tert-butyl 3-bromo-1-(2,2,2-trifluoroethyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxylate
CID 121373578
tert-butyl 1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 129128443
tert-butyl 1-(fluoromethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
CID 141119869
tert-butyl 1-(difluoromethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 168800091
tert-butyl 3-[ditert-butyl(fluoro)silyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 170516973

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(cyclopropylmethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-(cyclopropylmethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 138109196) is tert-butyl 1-(cyclopropylmethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-(cyclopropylmethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-(cyclopropylmethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(c(I)nn2CC2CC2)C1.
What is the InChIKey of tert-butyl 1-(cyclopropylmethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is RNDFCXGCIMWTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22IN3O2/c1-15(2,3)21-14(20)18-7-6-12-11(9-18)13(16)17-19(12)8-10-4-5-10/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 1-(cyclopropylmethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 1-(cyclopropylmethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 403.26 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(cyclopropylmethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 138109196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).