2-(4,4-difluorobut-3-enylsulfanyl)-4-pyrazol-1-ylpyrimidine

C11H10F2N4S — CID 11550747

IUPAC2-(4,4-difluorobut-3-enylsulfanyl)-4-pyrazol-1-ylpyrimidine
SMILESFC(F)=CCCSc1nccc(-n2cccn2)n1
InChIInChI=1S/C11H10F2N4S/c12-9(13)3-1-8-18-11-14-6-4-10(16-11)17-7-2-5-15-17/h2-7H,1,8H2
InChIKeyVEKKCCPFKCNHDQ-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.92
Rot. Bonds5

About 2-(4,4-difluorobut-3-enylsulfanyl)-4-pyrazol-1-ylpyrimidine

2-(4,4-difluorobut-3-enylsulfanyl)-4-pyrazol-1-ylpyrimidine (PubChem CID 11550747) has the molecular formula C11H10F2N4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-(4,4-difluorobut-3-enylsulfanyl)-4-pyrazol-1-ylpyrimidine.

Molecular Properties

Compound Name2-(4,4-difluorobut-3-enylsulfanyl)-4-pyrazol-1-ylpyrimidine
PubChem CID11550747
Molecular FormulaC11H10F2N4S
Molecular Weight268.29 g/mol
Exact Mass268.06
IUPAC Name2-(4,4-difluorobut-3-enylsulfanyl)-4-pyrazol-1-ylpyrimidine
SMILESFC(F)=CCCSc1nccc(-n2cccn2)n1
InChIInChI=1S/C11H10F2N4S/c12-9(13)3-1-8-18-11-14-6-4-10(16-11)17-7-2-5-15-17/h2-7H,1,8H2
InChIKeyVEKKCCPFKCNHDQ-UHFFFAOYSA-N
XLogP2.92
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-Methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145072
2-[(5-Butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145073
4-[6-(1H-Pyrazol-1-YL)pyrimidin-4-YL]thiomorpholine
CID 53015227
2,2-Difluoroethyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
CID 9857490
3,3,3-Trifluoropropyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
CID 9880658
2,2,2-Trifluoroethyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
CID 9901539
1,1,1-Trifluoropropan-2-yl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
CID 9967383
2,2,3,3,3-Pentafluoropropyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
CID 9969263
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
CID 10110657
2,2,3,3,4,4,4-Heptafluorobutyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
CID 10136772
2-Pyrimidin-2-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazole
CID 21653180
2,2,3,3,4,4,5,5-Octafluoropentyl 2-(4-pyrazol-1-ylpyrimidin-2-yl)sulfanylacetate
CID 23545988

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-4-pyrazol-1-ylpyrimidine?
The IUPAC name of 2-(4,4-difluorobut-3-enylsulfanyl)-4-pyrazol-1-ylpyrimidine (CID 11550747) is 2-(4,4-difluorobut-3-enylsulfanyl)-4-pyrazol-1-ylpyrimidine.
What is the SMILES notation for 2-(4,4-difluorobut-3-enylsulfanyl)-4-pyrazol-1-ylpyrimidine?
The canonical SMILES for 2-(4,4-difluorobut-3-enylsulfanyl)-4-pyrazol-1-ylpyrimidine is FC(F)=CCCSc1nccc(-n2cccn2)n1.
What is the InChIKey of 2-(4,4-difluorobut-3-enylsulfanyl)-4-pyrazol-1-ylpyrimidine?
The InChIKey is VEKKCCPFKCNHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4S/c12-9(13)3-1-8-18-11-14-6-4-10(16-11)17-7-2-5-15-17/h2-7H,1,8H2.
What are the key properties of 2-(4,4-difluorobut-3-enylsulfanyl)-4-pyrazol-1-ylpyrimidine?
2-(4,4-difluorobut-3-enylsulfanyl)-4-pyrazol-1-ylpyrimidine has a molecular weight of 268.29 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorobut-3-enylsulfanyl)-4-pyrazol-1-ylpyrimidine is sourced from PubChem (CID 11550747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).