ethyl 5-(4,4-difluorobut-3-enylsulfanylmethyl)pyrazole-1-carboxylate

C11H14F2N2O2S — CID 173336273

IUPACethyl 5-(4,4-difluorobut-3-enylsulfanylmethyl)pyrazole-1-carboxylate
SMILESCCOC(=O)n1nccc1CSCCC=C(F)F
InChIInChI=1S/C11H14F2N2O2S/c1-2-17-11(16)15-9(5-6-14-15)8-18-7-3-4-10(12)13/h4-6H,2-3,7-8H2,1H3
InChIKeyNPRGMVHUUBZAGP-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.29
Rot. Bonds6

About ethyl 5-(4,4-difluorobut-3-enylsulfanylmethyl)pyrazole-1-carboxylate

ethyl 5-(4,4-difluorobut-3-enylsulfanylmethyl)pyrazole-1-carboxylate (PubChem CID 173336273) has the molecular formula C11H14F2N2O2S and a molecular weight of 276.31 g/mol. Its IUPAC name is ethyl 5-(4,4-difluorobut-3-enylsulfanylmethyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4,4-difluorobut-3-enylsulfanylmethyl)pyrazole-1-carboxylate
PubChem CID173336273
Molecular FormulaC11H14F2N2O2S
Molecular Weight276.31 g/mol
Exact Mass276.07
IUPAC Nameethyl 5-(4,4-difluorobut-3-enylsulfanylmethyl)pyrazole-1-carboxylate
SMILESCCOC(=O)n1nccc1CSCCC=C(F)F
InChIInChI=1S/C11H14F2N2O2S/c1-2-17-11(16)15-9(5-6-14-15)8-18-7-3-4-10(12)13/h4-6H,2-3,7-8H2,1H3
InChIKeyNPRGMVHUUBZAGP-UHFFFAOYSA-N
XLogP3.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4,4-difluorobut-3-enylsulfanylmethyl)pyrazole-1-carboxylate?
The IUPAC name of ethyl 5-(4,4-difluorobut-3-enylsulfanylmethyl)pyrazole-1-carboxylate (CID 173336273) is ethyl 5-(4,4-difluorobut-3-enylsulfanylmethyl)pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 5-(4,4-difluorobut-3-enylsulfanylmethyl)pyrazole-1-carboxylate?
The canonical SMILES for ethyl 5-(4,4-difluorobut-3-enylsulfanylmethyl)pyrazole-1-carboxylate is CCOC(=O)n1nccc1CSCCC=C(F)F.
What is the InChIKey of ethyl 5-(4,4-difluorobut-3-enylsulfanylmethyl)pyrazole-1-carboxylate?
The InChIKey is NPRGMVHUUBZAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O2S/c1-2-17-11(16)15-9(5-6-14-15)8-18-7-3-4-10(12)13/h4-6H,2-3,7-8H2,1H3.
What are the key properties of ethyl 5-(4,4-difluorobut-3-enylsulfanylmethyl)pyrazole-1-carboxylate?
ethyl 5-(4,4-difluorobut-3-enylsulfanylmethyl)pyrazole-1-carboxylate has a molecular weight of 276.31 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4,4-difluorobut-3-enylsulfanylmethyl)pyrazole-1-carboxylate is sourced from PubChem (CID 173336273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).