2-[2-(4,4-difluorobut-3-enylsulfanyl)pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-one

C12H12F2N4OS — CID 58641804

IUPAC2-[2-(4,4-difluorobut-3-enylsulfanyl)pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-one
SMILESCc1cc(=O)[nH]n1-c1ccnc(SCCC=C(F)F)n1
InChIInChI=1S/C12H12F2N4OS/c1-8-7-11(19)17-18(8)10-4-5-15-12(16-10)20-6-2-3-9(13)14/h3-5,7H,2,6H2,1H3,(H,17,19)
InChIKeyVIGGUOITIAHZAI-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.53
Rot. Bonds5

About 2-[2-(4,4-difluorobut-3-enylsulfanyl)pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-one

2-[2-(4,4-difluorobut-3-enylsulfanyl)pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-one (PubChem CID 58641804) has the molecular formula C12H12F2N4OS and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-[2-(4,4-difluorobut-3-enylsulfanyl)pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-[2-(4,4-difluorobut-3-enylsulfanyl)pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-one
PubChem CID58641804
Molecular FormulaC12H12F2N4OS
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name2-[2-(4,4-difluorobut-3-enylsulfanyl)pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-one
SMILESCc1cc(=O)[nH]n1-c1ccnc(SCCC=C(F)F)n1
InChIInChI=1S/C12H12F2N4OS/c1-8-7-11(19)17-18(8)10-4-5-15-12(16-10)20-6-2-3-9(13)14/h3-5,7H,2,6H2,1H3,(H,17,19)
InChIKeyVIGGUOITIAHZAI-UHFFFAOYSA-N
XLogP2.53
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-difluorobut-3-enylsulfanyl)pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-one?
The IUPAC name of 2-[2-(4,4-difluorobut-3-enylsulfanyl)pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-one (CID 58641804) is 2-[2-(4,4-difluorobut-3-enylsulfanyl)pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 2-[2-(4,4-difluorobut-3-enylsulfanyl)pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-one?
The canonical SMILES for 2-[2-(4,4-difluorobut-3-enylsulfanyl)pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-one is Cc1cc(=O)[nH]n1-c1ccnc(SCCC=C(F)F)n1.
What is the InChIKey of 2-[2-(4,4-difluorobut-3-enylsulfanyl)pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-one?
The InChIKey is VIGGUOITIAHZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4OS/c1-8-7-11(19)17-18(8)10-4-5-15-12(16-10)20-6-2-3-9(13)14/h3-5,7H,2,6H2,1H3,(H,17,19).
What are the key properties of 2-[2-(4,4-difluorobut-3-enylsulfanyl)pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-one?
2-[2-(4,4-difluorobut-3-enylsulfanyl)pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-one has a molecular weight of 298.32 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-difluorobut-3-enylsulfanyl)pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 58641804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).