3-[4-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrazol-5-yl]pyridine

C12H11F2N3S — CID 67284802

IUPAC3-[4-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrazol-5-yl]pyridine
SMILESFC(F)=CCCSc1cn[nH]c1-c1cccnc1
InChIInChI=1S/C12H11F2N3S/c13-11(14)4-2-6-18-10-8-16-17-12(10)9-3-1-5-15-7-9/h1,3-5,7-8H,2,6H2,(H,16,17)
InChIKeyWZRWKKOYEXXYFZ-UHFFFAOYSA-N
MW267.30 g/mol
LogP3.73
Rot. Bonds5

About 3-[4-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrazol-5-yl]pyridine

3-[4-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrazol-5-yl]pyridine (PubChem CID 67284802) has the molecular formula C12H11F2N3S and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-[4-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrazol-5-yl]pyridine.

Molecular Properties

Compound Name3-[4-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrazol-5-yl]pyridine
PubChem CID67284802
Molecular FormulaC12H11F2N3S
Molecular Weight267.30 g/mol
Exact Mass267.06
IUPAC Name3-[4-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrazol-5-yl]pyridine
SMILESFC(F)=CCCSc1cn[nH]c1-c1cccnc1
InChIInChI=1S/C12H11F2N3S/c13-11(14)4-2-6-18-10-8-16-17-12(10)9-3-1-5-15-7-9/h1,3-5,7-8H,2,6H2,(H,16,17)
InChIKeyWZRWKKOYEXXYFZ-UHFFFAOYSA-N
XLogP3.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[4-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrazol-5-yl]pyridine?
The IUPAC name of 3-[4-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrazol-5-yl]pyridine (CID 67284802) is 3-[4-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrazol-5-yl]pyridine.
What is the SMILES notation for 3-[4-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrazol-5-yl]pyridine?
The canonical SMILES for 3-[4-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrazol-5-yl]pyridine is FC(F)=CCCSc1cn[nH]c1-c1cccnc1.
What is the InChIKey of 3-[4-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrazol-5-yl]pyridine?
The InChIKey is WZRWKKOYEXXYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3S/c13-11(14)4-2-6-18-10-8-16-17-12(10)9-3-1-5-15-7-9/h1,3-5,7-8H,2,6H2,(H,16,17).
What are the key properties of 3-[4-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrazol-5-yl]pyridine?
3-[4-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrazol-5-yl]pyridine has a molecular weight of 267.30 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4-difluorobut-3-enylsulfanyl)-1H-pyrazol-5-yl]pyridine is sourced from PubChem (CID 67284802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).