1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one

C14H14N2O — CID 105127753

IUPAC1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one
SMILESO=C(CCc1ccncc1)Cc1cccnc1
InChIInChI=1S/C14H14N2O/c17-14(10-13-2-1-7-16-11-13)4-3-12-5-8-15-9-6-12/h1-2,5-9,11H,3-4,10H2
InChIKeyFZSKTUJIJNYZAQ-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.22
Rot. Bonds5

About 1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one

1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one (PubChem CID 105127753) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one.

Molecular Properties

Compound Name1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one
PubChem CID105127753
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one
SMILESO=C(CCc1ccncc1)Cc1cccnc1
InChIInChI=1S/C14H14N2O/c17-14(10-13-2-1-7-16-11-13)4-3-12-5-8-15-9-6-12/h1-2,5-9,11H,3-4,10H2
InChIKeyFZSKTUJIJNYZAQ-UHFFFAOYSA-N
XLogP2.22
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-aminophenyl)-1-pyridin-3-ylbutan-2-one
CID 116603391
1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one
CID 105081292
5-hydroxy-1-pyridin-3-ylpentan-2-one
CID 106677611
1-amino-4-pyridin-3-ylbutan-2-one
CID 82414894
5-methyl-1-pyridin-3-ylhex-5-en-2-one
CID 114473524
1-pyridin-3-yldecan-2-one
CID 62621024
4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 105086241
1-bromo-3-pyridin-3-ylpropan-2-one;hydrobromide
CID 44818466
6-methyl-1-pyridin-3-ylheptane-3,5-dione
CID 159181392
4-ethoxy-1-pyridin-3-ylbutan-2-one
CID 94504995
1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one
CID 105083823
1-(3-chloro-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one
CID 103042840

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one?
The IUPAC name of 1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one (CID 105127753) is 1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one.
What is the SMILES notation for 1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one?
The canonical SMILES for 1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one is O=C(CCc1ccncc1)Cc1cccnc1.
What is the InChIKey of 1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one?
The InChIKey is FZSKTUJIJNYZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c17-14(10-13-2-1-7-16-11-13)4-3-12-5-8-15-9-6-12/h1-2,5-9,11H,3-4,10H2.
What are the key properties of 1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one?
1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one has a molecular weight of 226.28 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one is sourced from PubChem (CID 105127753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).