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

C11H14F2N2O2 — CID 69424494

IUPAC2-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate
SMILESO=C(CCCC=C(F)F)OCCn1cccn1
InChIInChI=1S/C11H14F2N2O2/c12-10(13)4-1-2-5-11(16)17-9-8-15-7-3-6-14-15/h3-4,6-7H,1-2,5,8-9H2
InChIKeyOUBABUIOEUSBJO-UHFFFAOYSA-N
MW244.24 g/mol
LogP2.38
Rot. Bonds7

About 2-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate

2-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate (PubChem CID 69424494) has the molecular formula C11H14F2N2O2 and a molecular weight of 244.24 g/mol. Its IUPAC name is 2-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate.

Molecular Properties

Compound Name2-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate
PubChem CID69424494
Molecular FormulaC11H14F2N2O2
Molecular Weight244.24 g/mol
Exact Mass244.10
IUPAC Name2-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate
SMILESO=C(CCCC=C(F)F)OCCn1cccn1
InChIInChI=1S/C11H14F2N2O2/c12-10(13)4-1-2-5-11(16)17-9-8-15-7-3-6-14-15/h3-4,6-7H,1-2,5,8-9H2
InChIKeyOUBABUIOEUSBJO-UHFFFAOYSA-N
XLogP2.38
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 52.38
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 2-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate?
The IUPAC name of 2-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate (CID 69424494) is 2-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate.
What is the SMILES notation for 2-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate?
The canonical SMILES for 2-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate is O=C(CCCC=C(F)F)OCCn1cccn1.
What is the InChIKey of 2-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate?
The InChIKey is OUBABUIOEUSBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O2/c12-10(13)4-1-2-5-11(16)17-9-8-15-7-3-6-14-15/h3-4,6-7H,1-2,5,8-9H2.
What are the key properties of 2-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate?
2-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate has a molecular weight of 244.24 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazol-1-ylethyl 6,6-difluorohex-5-enoate is sourced from PubChem (CID 69424494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).