2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indazol-3-one

C25H24N6O — CID 24828038

IUPAC2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indazol-3-one
SMILESCCCCn1c(=O)c2ccccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H24N6O/c1-2-3-16-30-25(32)22-10-6-7-11-23(22)31(30)17-18-12-14-19(15-13-18)20-8-4-5-9-21(20)24-26-28-29-27-24/h4-15H,2-3,16-17H2,1H3,(H,26,27,28,29)
InChIKeyKNOABAGUWFLMAN-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.50
Rot. Bonds7

About 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indazol-3-one

2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indazol-3-one (PubChem CID 24828038) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indazol-3-one.

Molecular Properties

Compound Name2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indazol-3-one
PubChem CID24828038
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indazol-3-one
SMILESCCCCn1c(=O)c2ccccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H24N6O/c1-2-3-16-30-25(32)22-10-6-7-11-23(22)31(30)17-18-12-14-19(15-13-18)20-8-4-5-9-21(20)24-26-28-29-27-24/h4-15H,2-3,16-17H2,1H3,(H,26,27,28,29)
InChIKeyKNOABAGUWFLMAN-UHFFFAOYSA-N
XLogP4.50
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indazol-3-one?
The IUPAC name of 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indazol-3-one (CID 24828038) is 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indazol-3-one.
What is the SMILES notation for 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indazol-3-one?
The canonical SMILES for 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indazol-3-one is CCCCn1c(=O)c2ccccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indazol-3-one?
The InChIKey is KNOABAGUWFLMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-2-3-16-30-25(32)22-10-6-7-11-23(22)31(30)17-18-12-14-19(15-13-18)20-8-4-5-9-21(20)24-26-28-29-27-24/h4-15H,2-3,16-17H2,1H3,(H,26,27,28,29).
What are the key properties of 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indazol-3-one?
2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indazol-3-one has a molecular weight of 424.51 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]indazol-3-one is sourced from PubChem (CID 24828038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).