1-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate

C11H14F2N2O2 — CID 69424493

IUPAC1-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate
SMILESCC(OC(=O)CCCC=C(F)F)n1cccn1
InChIInChI=1S/C11H14F2N2O2/c1-9(15-8-4-7-14-15)17-11(16)6-3-2-5-10(12)13/h4-5,7-9H,2-3,6H2,1H3
InChIKeyUZMDCWFPIXLUAE-UHFFFAOYSA-N
MW244.24 g/mol
LogP2.90
Rot. Bonds6

About 1-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate

1-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate (PubChem CID 69424493) has the molecular formula C11H14F2N2O2 and a molecular weight of 244.24 g/mol. Its IUPAC name is 1-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate.

Molecular Properties

Compound Name1-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate
PubChem CID69424493
Molecular FormulaC11H14F2N2O2
Molecular Weight244.24 g/mol
Exact Mass244.10
IUPAC Name1-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate
SMILESCC(OC(=O)CCCC=C(F)F)n1cccn1
InChIInChI=1S/C11H14F2N2O2/c1-9(15-8-4-7-14-15)17-11(16)6-3-2-5-10(12)13/h4-5,7-9H,2-3,6H2,1H3
InChIKeyUZMDCWFPIXLUAE-UHFFFAOYSA-N
XLogP2.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate?
The IUPAC name of 1-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate (CID 69424493) is 1-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate.
What is the SMILES notation for 1-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate?
The canonical SMILES for 1-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate is CC(OC(=O)CCCC=C(F)F)n1cccn1.
What is the InChIKey of 1-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate?
The InChIKey is UZMDCWFPIXLUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O2/c1-9(15-8-4-7-14-15)17-11(16)6-3-2-5-10(12)13/h4-5,7-9H,2-3,6H2,1H3.
What are the key properties of 1-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate?
1-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate has a molecular weight of 244.24 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate is sourced from PubChem (CID 69424493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).