3-tert-butyl-4-[4-(2H-tetrazol-5-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

C17H19N7O — CID 171914995

IUPAC3-tert-butyl-4-[4-(2H-tetrazol-5-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCC(C)(C)c1[nH]nc2c1C(c1ccc(-c3nn[nH]n3)cc1)CC(=O)N2
InChIInChI=1S/C17H19N7O/c1-17(2,3)14-13-11(8-12(25)18-16(13)20-19-14)9-4-6-10(7-5-9)15-21-23-24-22-15/h4-7,11H,8H2,1-3H3,(H2,18,19,20,25)(H,21,22,23,24)
InChIKeyGOIZMMAABFVQAD-UHFFFAOYSA-N
MW337.39 g/mol
LogP2.36
Rot. Bonds2

About 3-tert-butyl-4-[4-(2H-tetrazol-5-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

3-tert-butyl-4-[4-(2H-tetrazol-5-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 171914995) has the molecular formula C17H19N7O and a molecular weight of 337.39 g/mol. Its IUPAC name is 3-tert-butyl-4-[4-(2H-tetrazol-5-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-tert-butyl-4-[4-(2H-tetrazol-5-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID171914995
Molecular FormulaC17H19N7O
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name3-tert-butyl-4-[4-(2H-tetrazol-5-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCC(C)(C)c1[nH]nc2c1C(c1ccc(-c3nn[nH]n3)cc1)CC(=O)N2
InChIInChI=1S/C17H19N7O/c1-17(2,3)14-13-11(8-12(25)18-16(13)20-19-14)9-4-6-10(7-5-9)15-21-23-24-22-15/h4-7,11H,8H2,1-3H3,(H2,18,19,20,25)(H,21,22,23,24)
InChIKeyGOIZMMAABFVQAD-UHFFFAOYSA-N
XLogP2.36
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-[4-(2H-tetrazol-5-yl)phenyl]-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 171389273
3-tert-butyl-4-(5-methoxy-3-pyridinyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 171910407
3,4-bis(4-chlorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135621383
3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135620687
3-methyl-4-(4-pyrrolidin-1-ylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 169412868
(4S)-3-methyl-4-(4-propoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136915644
4-(4-bromophenyl)-3-phenyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135621384
3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 169418224
(4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136759813
(4R)-4-methyl-6-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 137153174
3-[3-(4-methoxyphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoic acid
CID 169416965
(4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136718297

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[4-(2H-tetrazol-5-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-tert-butyl-4-[4-(2H-tetrazol-5-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 171914995) is 3-tert-butyl-4-[4-(2H-tetrazol-5-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 3-tert-butyl-4-[4-(2H-tetrazol-5-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-tert-butyl-4-[4-(2H-tetrazol-5-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is CC(C)(C)c1[nH]nc2c1C(c1ccc(-c3nn[nH]n3)cc1)CC(=O)N2.
What is the InChIKey of 3-tert-butyl-4-[4-(2H-tetrazol-5-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is GOIZMMAABFVQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O/c1-17(2,3)14-13-11(8-12(25)18-16(13)20-19-14)9-4-6-10(7-5-9)15-21-23-24-22-15/h4-7,11H,8H2,1-3H3,(H2,18,19,20,25)(H,21,22,23,24).
What are the key properties of 3-tert-butyl-4-[4-(2H-tetrazol-5-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
3-tert-butyl-4-[4-(2H-tetrazol-5-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 337.39 g/mol, XLogP of 2.36, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[4-(2H-tetrazol-5-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 171914995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).