4,4-difluorobut-3-enyl 2-pyrazol-1-ylacetate

C9H10F2N2O2 — CID 163220356

IUPAC4,4-difluorobut-3-enyl 2-pyrazol-1-ylacetate
SMILESO=C(Cn1cccn1)OCCC=C(F)F
InChIInChI=1S/C9H10F2N2O2/c10-8(11)3-1-6-15-9(14)7-13-5-2-4-12-13/h2-5H,1,6-7H2
InChIKeyOJSCRBPFCMEGGP-UHFFFAOYSA-N
MW216.19 g/mol
LogP1.60
Rot. Bonds5

About 4,4-difluorobut-3-enyl 2-pyrazol-1-ylacetate

4,4-difluorobut-3-enyl 2-pyrazol-1-ylacetate (PubChem CID 163220356) has the molecular formula C9H10F2N2O2 and a molecular weight of 216.19 g/mol. Its IUPAC name is 4,4-difluorobut-3-enyl 2-pyrazol-1-ylacetate.

Molecular Properties

Compound Name4,4-difluorobut-3-enyl 2-pyrazol-1-ylacetate
PubChem CID163220356
Molecular FormulaC9H10F2N2O2
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Name4,4-difluorobut-3-enyl 2-pyrazol-1-ylacetate
SMILESO=C(Cn1cccn1)OCCC=C(F)F
InChIInChI=1S/C9H10F2N2O2/c10-8(11)3-1-6-15-9(14)7-13-5-2-4-12-13/h2-5H,1,6-7H2
InChIKeyOJSCRBPFCMEGGP-UHFFFAOYSA-N
XLogP1.60
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 51.60
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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Related Compounds

Ethyl 2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate
CID 2064143
Ethyl 3-methyl-1H-pyrazole-1-acetate
CID 4578874
2-fluoro-2-(1H-pyrazol-1-yl)acetic acid
CID 81298696
Ethyl 2-(1H-pyrazol-1-yl)acetate
CID 4534671
ethyl (3E)-2,2-difluoro-4-(1H-pyrazol-1-yl)but-3-enoate
CID 138040911
1-(1h-Pyrazol-1-yl)ethyl acetate
CID 12174665
2-(1h-Pyrazol-1-yl)ethyl acetate
CID 58803586
2-Pyrazol-1-ylethyl 2-(2,2,2-trifluoroethoxycarbonylamino)acetate
CID 75405857
Ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 23006092
Ethyl 2-[4-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 64176290
Ethyl 2-(4-(trifluoromethyl)-1H-pyrazol-1-yl)acetate
CID 64176478
ethyl 2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)butanoate
CID 64661663

Frequently Asked Questions

What is the IUPAC name of 4,4-difluorobut-3-enyl 2-pyrazol-1-ylacetate?
The IUPAC name of 4,4-difluorobut-3-enyl 2-pyrazol-1-ylacetate (CID 163220356) is 4,4-difluorobut-3-enyl 2-pyrazol-1-ylacetate.
What is the SMILES notation for 4,4-difluorobut-3-enyl 2-pyrazol-1-ylacetate?
The canonical SMILES for 4,4-difluorobut-3-enyl 2-pyrazol-1-ylacetate is O=C(Cn1cccn1)OCCC=C(F)F.
What is the InChIKey of 4,4-difluorobut-3-enyl 2-pyrazol-1-ylacetate?
The InChIKey is OJSCRBPFCMEGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O2/c10-8(11)3-1-6-15-9(14)7-13-5-2-4-12-13/h2-5H,1,6-7H2.
What are the key properties of 4,4-difluorobut-3-enyl 2-pyrazol-1-ylacetate?
4,4-difluorobut-3-enyl 2-pyrazol-1-ylacetate has a molecular weight of 216.19 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorobut-3-enyl 2-pyrazol-1-ylacetate is sourced from PubChem (CID 163220356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).