tert-butyl 1-[(4-cyano-3-fluoro-5-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate

C20H23FN4O2 — CID 170148714

IUPACtert-butyl 1-[(4-cyano-3-fluoro-5-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCc1cc(Cn2ncc3c2CCN(C(=O)OC(C)(C)C)C3)cc(F)c1C#N
InChIInChI=1S/C20H23FN4O2/c1-13-7-14(8-17(21)16(13)9-22)11-25-18-5-6-24(12-15(18)10-23-25)19(26)27-20(2,3)4/h7-8,10H,5-6,11-12H2,1-4H3
InChIKeyJPMXFOSHFGWTOE-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl 1-[(4-cyano-3-fluoro-5-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 1-[(4-cyano-3-fluoro-5-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 170148714) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is tert-butyl 1-[(4-cyano-3-fluoro-5-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(4-cyano-3-fluoro-5-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
PubChem CID170148714
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Nametert-butyl 1-[(4-cyano-3-fluoro-5-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCc1cc(Cn2ncc3c2CCN(C(=O)OC(C)(C)C)C3)cc(F)c1C#N
InChIInChI=1S/C20H23FN4O2/c1-13-7-14(8-17(21)16(13)9-22)11-25-18-5-6-24(12-15(18)10-23-25)19(26)27-20(2,3)4/h7-8,10H,5-6,11-12H2,1-4H3
InChIKeyJPMXFOSHFGWTOE-UHFFFAOYSA-N
XLogP3.54
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 1-(4-cyanophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
CID 118174402
tert-butyl 1-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
CID 170148719
tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;ethane
CID 144973678
tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 130214335
tert-butyl 1-[(3-amino-4-hydroxy-1,2-benzoxazol-6-yl)methyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 177114335
ditert-butyl 2-formyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1,5-dicarboxylate
CID 11152294
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 3-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 138671816
tert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 130214336
tert-butyl 3-ethyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;carbon dioxide
CID 160686710
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 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167387612

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4-cyano-3-fluoro-5-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-[(4-cyano-3-fluoro-5-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate (CID 170148714) is tert-butyl 1-[(4-cyano-3-fluoro-5-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[(4-cyano-3-fluoro-5-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-[(4-cyano-3-fluoro-5-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate is Cc1cc(Cn2ncc3c2CCN(C(=O)OC(C)(C)C)C3)cc(F)c1C#N.
What is the InChIKey of tert-butyl 1-[(4-cyano-3-fluoro-5-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is JPMXFOSHFGWTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2/c1-13-7-14(8-17(21)16(13)9-22)11-25-18-5-6-24(12-15(18)10-23-25)19(26)27-20(2,3)4/h7-8,10H,5-6,11-12H2,1-4H3.
What are the key properties of tert-butyl 1-[(4-cyano-3-fluoro-5-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 1-[(4-cyano-3-fluoro-5-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(4-cyano-3-fluoro-5-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 170148714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).