tert-butyl 4-(2-fluorophenyl)-6-methyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate

C18H20FN3O2 — CID 142663567

IUPACtert-butyl 4-(2-fluorophenyl)-6-methyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccccc2F)c2cn[nH]c2N1
InChIInChI=1S/C18H20FN3O2/c1-10-14(17(23)24-18(2,3)4)15(11-7-5-6-8-13(11)19)12-9-20-22-16(12)21-10/h5-9,15H,1-4H3,(H2,20,21,22)
InChIKeyCDJUGGCITNKKMQ-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.72
Rot. Bonds2

About tert-butyl 4-(2-fluorophenyl)-6-methyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate

tert-butyl 4-(2-fluorophenyl)-6-methyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 142663567) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is tert-butyl 4-(2-fluorophenyl)-6-methyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-fluorophenyl)-6-methyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID142663567
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Nametert-butyl 4-(2-fluorophenyl)-6-methyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccccc2F)c2cn[nH]c2N1
InChIInChI=1S/C18H20FN3O2/c1-10-14(17(23)24-18(2,3)4)15(11-7-5-6-8-13(11)19)12-9-20-22-16(12)21-10/h5-9,15H,1-4H3,(H2,20,21,22)
InChIKeyCDJUGGCITNKKMQ-UHFFFAOYSA-N
XLogP3.72
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135583959
ditert-butyl 2,6-dimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 143259739
4-(2-chlorophenyl)-N,N,6-trimethyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxamide
CID 135583857
ditert-butyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3623197
methyl 5-(2-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 4549475
ditert-butyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3402028
methoxymethyl 4-(2-fluorophenyl)-2,6-dimethyl-5-propyl-1,4-dihydropyridine-3-carboxylate
CID 21364284
methyl 4-(2-chlorophenyl)-6-(methoxymethyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135584067
ethyl 4-(2-chlorophenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135584151
tert-butyl 2,6-dimethyl-5-nitro-4-pyridin-2-yl-1,4-dihydropyridine-3-carboxylate
CID 10568484
(4R)-4-(2-fluorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950582
ethyl 4-(2-methoxyphenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135584118

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-fluorophenyl)-6-methyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 4-(2-fluorophenyl)-6-methyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate (CID 142663567) is tert-butyl 4-(2-fluorophenyl)-6-methyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-fluorophenyl)-6-methyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 4-(2-fluorophenyl)-6-methyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2ccccc2F)c2cn[nH]c2N1.
What is the InChIKey of tert-butyl 4-(2-fluorophenyl)-6-methyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is CDJUGGCITNKKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-10-14(17(23)24-18(2,3)4)15(11-7-5-6-8-13(11)19)12-9-20-22-16(12)21-10/h5-9,15H,1-4H3,(H2,20,21,22).
What are the key properties of tert-butyl 4-(2-fluorophenyl)-6-methyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate?
tert-butyl 4-(2-fluorophenyl)-6-methyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-fluorophenyl)-6-methyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 142663567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).