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

C18H20N4O2 — CID 118174402

IUPACtert-butyl 1-(4-cyanophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cnn2-c2ccc(C#N)cc2)C1
InChIInChI=1S/C18H20N4O2/c1-18(2,3)24-17(23)21-9-8-16-14(12-21)11-20-22(16)15-6-4-13(10-19)5-7-15/h4-7,11H,8-9,12H2,1-3H3
InChIKeyORJIIFKTQBAQCN-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.04
Rot. Bonds1

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

tert-butyl 1-(4-cyanophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 118174402) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is tert-butyl 1-(4-cyanophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(4-cyanophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
PubChem CID118174402
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Nametert-butyl 1-(4-cyanophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cnn2-c2ccc(C#N)cc2)C1
InChIInChI=1S/C18H20N4O2/c1-18(2,3)24-17(23)21-9-8-16-14(12-21)11-20-22(16)15-6-4-13(10-19)5-7-15/h4-7,11H,8-9,12H2,1-3H3
InChIKeyORJIIFKTQBAQCN-UHFFFAOYSA-N
XLogP3.04
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 1-[(4-cyano-3-fluoro-5-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
CID 170148714
tert-butyl 4-[[1-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]amino]piperidine-1-carboxylate
CID 164612890
tert-butyl 1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl 2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 158789339
tert-butyl 5-cyano-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 57447316
tert-butyl 4-[(5-cyano-2-pyridinyl)methylidene]piperidine-1-carboxylate
CID 163385544
3,3,3-trifluoro-2-hydroxy-2-methyl-1-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 126527187
tert-butyl 2-(5-cyano-2-oxo-1,3-dihydroindol-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 66823325
tert-butyl (5S)-8-(4-cyanophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167423674
1-[1-(4-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl]ethanone
CID 95857400
tert-butyl 4-[4-(4-cyanophenyl)-5-oxo-1,2,4-triazol-1-yl]piperidine-1-carboxylate
CID 59175798
tert-butyl 4-[(4-cyanophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate
CID 69461110
tert-butyl 2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 118681345

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(4-cyanophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-(4-cyanophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate (CID 118174402) is tert-butyl 1-(4-cyanophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-(4-cyanophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-(4-cyanophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(cnn2-c2ccc(C#N)cc2)C1.
What is the InChIKey of tert-butyl 1-(4-cyanophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is ORJIIFKTQBAQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-18(2,3)24-17(23)21-9-8-16-14(12-21)11-20-22(16)15-6-4-13(10-19)5-7-15/h4-7,11H,8-9,12H2,1-3H3.
What are the key properties of tert-butyl 1-(4-cyanophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 1-(4-cyanophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(4-cyanophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 118174402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).