1-[4-[3-methyl-2-[4-(2H-tetrazol-5-yl)phenyl]butan-2-yl]phenyl]-2-pyridin-2-ylethanone

C25H25N5O — CID 59416635

IUPAC1-[4-[3-methyl-2-[4-(2H-tetrazol-5-yl)phenyl]butan-2-yl]phenyl]-2-pyridin-2-ylethanone
SMILESCC(C)C(C)(c1ccc(C(=O)Cc2ccccn2)cc1)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C25H25N5O/c1-17(2)25(3,21-13-9-19(10-14-21)24-27-29-30-28-24)20-11-7-18(8-12-20)23(31)16-22-6-4-5-15-26-22/h4-15,17H,16H2,1-3H3,(H,27,28,29,30)
InChIKeyFJOFTYIFZDUNKI-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.65
Rot. Bonds7

About 1-[4-[3-methyl-2-[4-(2H-tetrazol-5-yl)phenyl]butan-2-yl]phenyl]-2-pyridin-2-ylethanone

1-[4-[3-methyl-2-[4-(2H-tetrazol-5-yl)phenyl]butan-2-yl]phenyl]-2-pyridin-2-ylethanone (PubChem CID 59416635) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[4-[3-methyl-2-[4-(2H-tetrazol-5-yl)phenyl]butan-2-yl]phenyl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[4-[3-methyl-2-[4-(2H-tetrazol-5-yl)phenyl]butan-2-yl]phenyl]-2-pyridin-2-ylethanone
PubChem CID59416635
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name1-[4-[3-methyl-2-[4-(2H-tetrazol-5-yl)phenyl]butan-2-yl]phenyl]-2-pyridin-2-ylethanone
SMILESCC(C)C(C)(c1ccc(C(=O)Cc2ccccn2)cc1)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C25H25N5O/c1-17(2)25(3,21-13-9-19(10-14-21)24-27-29-30-28-24)20-11-7-18(8-12-20)23(31)16-22-6-4-5-15-26-22/h4-15,17H,16H2,1-3H3,(H,27,28,29,30)
InChIKeyFJOFTYIFZDUNKI-UHFFFAOYSA-N
XLogP4.65
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-methyl-2-[4-(2H-tetrazol-5-yl)phenyl]butan-2-yl]phenyl]-2-pyridin-2-ylethanone with MolForge

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Related Compounds

1-phenyl-2-pyridin-2-ylethanone;hydrochloride
CID 22758250
(3S)-3-hydroxy-3,4-dimethyl-1-pyridin-2-ylpentan-2-one
CID 125490825
2-[[4-[3-methyl-2-[4-(1-propan-2-yltetrazol-5-yl)phenyl]butan-2-yl]phenoxy]methyl]pyridine
CID 11611957
2-[3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]propan-2-amine
CID 59416726
(3S)-1-[4-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 149205544
3-chloro-6-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]pyridazine
CID 59416741
2-methyl-2-[[4-(2H-tetrazol-5-yl)benzoyl]amino]propanoic acid
CID 61261161
1-(4-tert-butylphenyl)-2-(pyridin-2-ylmethylamino)ethanone
CID 82101747
4-(2H-tetrazol-5-yl)benzohydrazide
CID 43091169
methane;3-methyl-1-pyridin-2-ylbutan-2-one
CID 159764567
5-[4-[2,2-diphenyl-1-[4-(2H-tetrazol-5-yl)phenyl]ethenyl]phenyl]-2H-tetrazole
CID 146430659
1-(4-propan-2-ylphenyl)-3-pyridin-2-ylpropan-1-one
CID 105097579

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-methyl-2-[4-(2H-tetrazol-5-yl)phenyl]butan-2-yl]phenyl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[4-[3-methyl-2-[4-(2H-tetrazol-5-yl)phenyl]butan-2-yl]phenyl]-2-pyridin-2-ylethanone (CID 59416635) is 1-[4-[3-methyl-2-[4-(2H-tetrazol-5-yl)phenyl]butan-2-yl]phenyl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[4-[3-methyl-2-[4-(2H-tetrazol-5-yl)phenyl]butan-2-yl]phenyl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[4-[3-methyl-2-[4-(2H-tetrazol-5-yl)phenyl]butan-2-yl]phenyl]-2-pyridin-2-ylethanone is CC(C)C(C)(c1ccc(C(=O)Cc2ccccn2)cc1)c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of 1-[4-[3-methyl-2-[4-(2H-tetrazol-5-yl)phenyl]butan-2-yl]phenyl]-2-pyridin-2-ylethanone?
The InChIKey is FJOFTYIFZDUNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c1-17(2)25(3,21-13-9-19(10-14-21)24-27-29-30-28-24)20-11-7-18(8-12-20)23(31)16-22-6-4-5-15-26-22/h4-15,17H,16H2,1-3H3,(H,27,28,29,30).
What are the key properties of 1-[4-[3-methyl-2-[4-(2H-tetrazol-5-yl)phenyl]butan-2-yl]phenyl]-2-pyridin-2-ylethanone?
1-[4-[3-methyl-2-[4-(2H-tetrazol-5-yl)phenyl]butan-2-yl]phenyl]-2-pyridin-2-ylethanone has a molecular weight of 411.51 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-methyl-2-[4-(2H-tetrazol-5-yl)phenyl]butan-2-yl]phenyl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 59416635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).