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

C9H9F3N2O2 — CID 163220388

IUPAC3,4,4-trifluorobut-3-enyl 2-pyrazol-1-ylacetate
SMILESO=C(Cn1cccn1)OCCC(F)=C(F)F
InChIInChI=1S/C9H9F3N2O2/c10-7(9(11)12)2-5-16-8(15)6-14-4-1-3-13-14/h1,3-4H,2,5-6H2
InChIKeyWCSCCDKSJJFTNZ-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.89
Rot. Bonds5

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

3,4,4-trifluorobut-3-enyl 2-pyrazol-1-ylacetate (PubChem CID 163220388) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 3,4,4-trifluorobut-3-enyl 2-pyrazol-1-ylacetate.

Molecular Properties

Compound Name3,4,4-trifluorobut-3-enyl 2-pyrazol-1-ylacetate
PubChem CID163220388
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name3,4,4-trifluorobut-3-enyl 2-pyrazol-1-ylacetate
SMILESO=C(Cn1cccn1)OCCC(F)=C(F)F
InChIInChI=1S/C9H9F3N2O2/c10-7(9(11)12)2-5-16-8(15)6-14-4-1-3-13-14/h1,3-4H,2,5-6H2
InChIKeyWCSCCDKSJJFTNZ-UHFFFAOYSA-N
XLogP1.89
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

amino 2-pyrazol-1-ylacetate
CID 175809673
2-hydroxyethyl 3-pyrazol-1-ylpropanoate
CID 54088035
ethyl 4-oxo-5-pyrazol-1-ylpentanoate
CID 103484644
ethane;1-pyrazol-1-ylpropan-2-one
CID 143096298
N-ethoxy-2-pyrazol-1-ylacetamide
CID 60700858
2-pyrazol-1-ylethyl 3-(4-aminophenoxy)propanoate
CID 61495027
3-methyl-1-pyrazol-1-ylbutan-2-one
CID 59531413
2-pyrazol-1-ylethyl 2-(3-methylindol-1-yl)acetate
CID 71881223
N-(2-methoxyethyl)-N-methyl-2-pyrazol-1-ylacetamide
CID 91211379
ethyl 2-[cyclopropyl-(2-pyrazol-1-ylacetyl)amino]acetate
CID 54984137
ethyl 2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetate
CID 90495334
ethyl 2-bromo-3-pyrazol-1-ylpropanoate
CID 134975467

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trifluorobut-3-enyl 2-pyrazol-1-ylacetate?
The IUPAC name of 3,4,4-trifluorobut-3-enyl 2-pyrazol-1-ylacetate (CID 163220388) is 3,4,4-trifluorobut-3-enyl 2-pyrazol-1-ylacetate.
What is the SMILES notation for 3,4,4-trifluorobut-3-enyl 2-pyrazol-1-ylacetate?
The canonical SMILES for 3,4,4-trifluorobut-3-enyl 2-pyrazol-1-ylacetate is O=C(Cn1cccn1)OCCC(F)=C(F)F.
What is the InChIKey of 3,4,4-trifluorobut-3-enyl 2-pyrazol-1-ylacetate?
The InChIKey is WCSCCDKSJJFTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c10-7(9(11)12)2-5-16-8(15)6-14-4-1-3-13-14/h1,3-4H,2,5-6H2.
What are the key properties of 3,4,4-trifluorobut-3-enyl 2-pyrazol-1-ylacetate?
3,4,4-trifluorobut-3-enyl 2-pyrazol-1-ylacetate has a molecular weight of 234.18 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluorobut-3-enyl 2-pyrazol-1-ylacetate is sourced from PubChem (CID 163220388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).