5-[1-(3,3-difluorocyclobutyl)ethyl]-3-propan-2-yl-1H-pyridazin-6-one

C13H18F2N2O — CID 155276788

IUPAC5-[1-(3,3-difluorocyclobutyl)ethyl]-3-propan-2-yl-1H-pyridazin-6-one
SMILESCC(C)c1cc(C(C)C2CC(F)(F)C2)c(=O)[nH]n1
InChIInChI=1S/C13H18F2N2O/c1-7(2)11-4-10(12(18)17-16-11)8(3)9-5-13(14,15)6-9/h4,7-9H,5-6H2,1-3H3,(H,17,18)
InChIKeyASRVWBXURDKCQA-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.04
Rot. Bonds3

About 5-[1-(3,3-difluorocyclobutyl)ethyl]-3-propan-2-yl-1H-pyridazin-6-one

5-[1-(3,3-difluorocyclobutyl)ethyl]-3-propan-2-yl-1H-pyridazin-6-one (PubChem CID 155276788) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 5-[1-(3,3-difluorocyclobutyl)ethyl]-3-propan-2-yl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-[1-(3,3-difluorocyclobutyl)ethyl]-3-propan-2-yl-1H-pyridazin-6-one
PubChem CID155276788
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name5-[1-(3,3-difluorocyclobutyl)ethyl]-3-propan-2-yl-1H-pyridazin-6-one
SMILESCC(C)c1cc(C(C)C2CC(F)(F)C2)c(=O)[nH]n1
InChIInChI=1S/C13H18F2N2O/c1-7(2)11-4-10(12(18)17-16-11)8(3)9-5-13(14,15)6-9/h4,7-9H,5-6H2,1-3H3,(H,17,18)
InChIKeyASRVWBXURDKCQA-UHFFFAOYSA-N
XLogP3.04
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,3-difluorocyclobutyl)ethyl]-3-propan-2-yl-1H-pyridazin-6-one?
The IUPAC name of 5-[1-(3,3-difluorocyclobutyl)ethyl]-3-propan-2-yl-1H-pyridazin-6-one (CID 155276788) is 5-[1-(3,3-difluorocyclobutyl)ethyl]-3-propan-2-yl-1H-pyridazin-6-one.
What is the SMILES notation for 5-[1-(3,3-difluorocyclobutyl)ethyl]-3-propan-2-yl-1H-pyridazin-6-one?
The canonical SMILES for 5-[1-(3,3-difluorocyclobutyl)ethyl]-3-propan-2-yl-1H-pyridazin-6-one is CC(C)c1cc(C(C)C2CC(F)(F)C2)c(=O)[nH]n1.
What is the InChIKey of 5-[1-(3,3-difluorocyclobutyl)ethyl]-3-propan-2-yl-1H-pyridazin-6-one?
The InChIKey is ASRVWBXURDKCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-7(2)11-4-10(12(18)17-16-11)8(3)9-5-13(14,15)6-9/h4,7-9H,5-6H2,1-3H3,(H,17,18).
What are the key properties of 5-[1-(3,3-difluorocyclobutyl)ethyl]-3-propan-2-yl-1H-pyridazin-6-one?
5-[1-(3,3-difluorocyclobutyl)ethyl]-3-propan-2-yl-1H-pyridazin-6-one has a molecular weight of 256.30 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,3-difluorocyclobutyl)ethyl]-3-propan-2-yl-1H-pyridazin-6-one is sourced from PubChem (CID 155276788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).