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

C24H28N6O — CID 91934767

IUPAC2-butyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrazol-3-one
SMILESCCCCn1[nH]c(CCC)c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
InChIInChI=1S/C24H28N6O/c1-3-5-15-30-24(31)21(22(27-30)8-4-2)16-17-11-13-18(14-12-17)19-9-6-7-10-20(19)23-25-28-29-26-23/h6-7,9-14,27H,3-5,8,15-16H2,1-2H3,(H,25,26,28,29)
InChIKeyXKNVEJZGCMRAST-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.37
Rot. Bonds9

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

2-butyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrazol-3-one (PubChem CID 91934767) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-butyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-butyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrazol-3-one
PubChem CID91934767
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name2-butyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrazol-3-one
SMILESCCCCn1[nH]c(CCC)c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
InChIInChI=1S/C24H28N6O/c1-3-5-15-30-24(31)21(22(27-30)8-4-2)16-17-11-13-18(14-12-17)19-9-6-7-10-20(19)23-25-28-29-26-23/h6-7,9-14,27H,3-5,8,15-16H2,1-2H3,(H,25,26,28,29)
InChIKeyXKNVEJZGCMRAST-UHFFFAOYSA-N
XLogP4.37
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2,4-dioxo-6-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-3-yl]acetate
CID 67618162
2-methyl-4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one
CID 135525308
1-butyl-3-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 10623164
2-hexyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201968
5-butyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3,7-dione
CID 18979028
6-butyl-2-methyl-3-(1-methylbenzimidazol-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 46947564
[2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]methanol
CID 67756712
6-butyl-2-methyl-3-(5-propoxypyrimidin-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 46945381
5-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,7-dione
CID 135744239
1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,2-a]pyridazine-5-carboxylic acid
CID 67839838
3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-thiazole-5-carboxylic acid
CID 67869168
6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-(thiophen-2-ylmethyl)pyrimidin-4-one
CID 10696603

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrazol-3-one?
The IUPAC name of 2-butyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrazol-3-one (CID 91934767) is 2-butyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-butyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-butyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrazol-3-one is CCCCn1[nH]c(CCC)c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O.
What is the InChIKey of 2-butyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrazol-3-one?
The InChIKey is XKNVEJZGCMRAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-3-5-15-30-24(31)21(22(27-30)8-4-2)16-17-11-13-18(14-12-17)19-9-6-7-10-20(19)23-25-28-29-26-23/h6-7,9-14,27H,3-5,8,15-16H2,1-2H3,(H,25,26,28,29).
What are the key properties of 2-butyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrazol-3-one?
2-butyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrazol-3-one has a molecular weight of 416.53 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 91934767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).