tert-butyl 7,7-difluoro-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate

C11H15F2N3O2 — CID 131116978

IUPACtert-butyl 7,7-difluoro-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cn[nH]c2C(F)(F)C1
InChIInChI=1S/C11H15F2N3O2/c1-10(2,3)18-9(17)16-5-7-4-14-15-8(7)11(12,13)6-16/h4H,5-6H2,1-3H3,(H,14,15)
InChIKeyYWJSARSAVUKYQW-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.25
Rot. Bonds

About tert-butyl 7,7-difluoro-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 7,7-difluoro-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 131116978) has the molecular formula C11H15F2N3O2 and a molecular weight of 259.26 g/mol. Its IUPAC name is tert-butyl 7,7-difluoro-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 7,7-difluoro-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate
PubChem CID131116978
Molecular FormulaC11H15F2N3O2
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Nametert-butyl 7,7-difluoro-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cn[nH]c2C(F)(F)C1
InChIInChI=1S/C11H15F2N3O2/c1-10(2,3)18-9(17)16-5-7-4-14-15-8(7)11(12,13)6-16/h4H,5-6H2,1-3H3,(H,14,15)
InChIKeyYWJSARSAVUKYQW-UHFFFAOYSA-N
XLogP2.25
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trifluoromethyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 153306399
tert-butyl 4-hydroxy-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 68927757
tert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate
CID 126754124
tert-butyl 7-oxo-5-azaspiro[2.5]octane-5-carboxylate
CID 131407351
tert-butyl 4-(7-fluoro-1H-indazol-5-yl)piperazine-1-carboxylate
CID 168902473
tert-butyl 1,4-dihydropyrazolo[4,5-c]quinoline-5-carboxylate
CID 11380239
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl 4-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 82387927
tert-butyl (7E)-7-hydroxyimino-5-azaspiro[2.4]heptane-5-carboxylate
CID 11390503
tert-butyl 3-oxo-2,5,6,8-tetrahydropyrido[3,4-c]pyridazine-7-carboxylate
CID 71711052
tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 22626861
tert-butyl 3-cyclopropyl-4-oxo-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 156539636

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7,7-difluoro-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 7,7-difluoro-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate (CID 131116978) is tert-butyl 7,7-difluoro-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 7,7-difluoro-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 7,7-difluoro-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1Cc2cn[nH]c2C(F)(F)C1.
What is the InChIKey of tert-butyl 7,7-difluoro-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is YWJSARSAVUKYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O2/c1-10(2,3)18-9(17)16-5-7-4-14-15-8(7)11(12,13)6-16/h4H,5-6H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl 7,7-difluoro-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 7,7-difluoro-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7,7-difluoro-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 131116978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).