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

C12H16F2IN3O2 — CID 168800091

IUPACtert-butyl 1-(difluoromethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(I)nn2C(F)F)C1
InChIInChI=1S/C12H16F2IN3O2/c1-12(2,3)20-11(19)17-5-4-8-7(6-17)9(15)16-18(8)10(13)14/h10H,4-6H2,1-3H3
InChIKeyANNPMZDDWANPQI-UHFFFAOYSA-N
MW399.18 g/mol
LogP3.18
Rot. Bonds1

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

tert-butyl 1-(difluoromethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 168800091) has the molecular formula C12H16F2IN3O2 and a molecular weight of 399.18 g/mol. Its IUPAC name is tert-butyl 1-(difluoromethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(difluoromethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID168800091
Molecular FormulaC12H16F2IN3O2
Molecular Weight399.18 g/mol
Exact Mass399.03
IUPAC Nametert-butyl 1-(difluoromethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(I)nn2C(F)F)C1
InChIInChI=1S/C12H16F2IN3O2/c1-12(2,3)20-11(19)17-5-4-8-7(6-17)9(15)16-18(8)10(13)14/h10H,4-6H2,1-3H3
InChIKeyANNPMZDDWANPQI-UHFFFAOYSA-N
XLogP3.18
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.18
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(difluoromethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-(difluoromethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 168800091) is tert-butyl 1-(difluoromethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-(difluoromethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-(difluoromethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(c(I)nn2C(F)F)C1.
What is the InChIKey of tert-butyl 1-(difluoromethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is ANNPMZDDWANPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2IN3O2/c1-12(2,3)20-11(19)17-5-4-8-7(6-17)9(15)16-18(8)10(13)14/h10H,4-6H2,1-3H3.
What are the key properties of tert-butyl 1-(difluoromethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 1-(difluoromethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 399.18 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(difluoromethyl)-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 168800091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).