2-butyl-6-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one

C25H25N7O — CID 24827901

IUPAC2-butyl-6-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one
SMILESCCCCn1c(=O)c2ccc(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H25N7O/c1-3-4-15-31-25(33)22-14-9-17(2)26-24(22)32(31)16-18-10-12-19(13-11-18)20-7-5-6-8-21(20)23-27-29-30-28-23/h5-14H,3-4,15-16H2,1-2H3,(H,27,28,29,30)
InChIKeyGCRHVXYVQWLSJN-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.20
Rot. Bonds7

About 2-butyl-6-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one

2-butyl-6-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one (PubChem CID 24827901) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-butyl-6-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name2-butyl-6-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one
PubChem CID24827901
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC Name2-butyl-6-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one
SMILESCCCCn1c(=O)c2ccc(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H25N7O/c1-3-4-15-31-25(33)22-14-9-17(2)26-24(22)32(31)16-18-10-12-19(13-11-18)20-7-5-6-8-21(20)23-27-29-30-28-23/h5-14H,3-4,15-16H2,1-2H3,(H,27,28,29,30)
InChIKeyGCRHVXYVQWLSJN-UHFFFAOYSA-N
XLogP4.20
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 2-butyl-6-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one (CID 24827901) is 2-butyl-6-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 2-butyl-6-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 2-butyl-6-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one is CCCCn1c(=O)c2ccc(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butyl-6-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is GCRHVXYVQWLSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O/c1-3-4-15-31-25(33)22-14-9-17(2)26-24(22)32(31)16-18-10-12-19(13-11-18)20-7-5-6-8-21(20)23-27-29-30-28-23/h5-14H,3-4,15-16H2,1-2H3,(H,27,28,29,30).
What are the key properties of 2-butyl-6-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one?
2-butyl-6-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 439.52 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 24827901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).