1-[(E)-but-2-enyl]-3-(trifluoromethyl)pyrazole

C8H9F3N2 — CID 116621378

IUPAC1-[(E)-but-2-enyl]-3-(trifluoromethyl)pyrazole
SMILESC/C=C/Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C8H9F3N2/c1-2-3-5-13-6-4-7(12-13)8(9,10)11/h2-4,6H,5H2,1H3/b3-2+
InChIKeyFXVINNFHLXWTEF-NSCUHMNNSA-N
MW190.17 g/mol
LogP2.48
Rot. Bonds2

About 1-[(E)-but-2-enyl]-3-(trifluoromethyl)pyrazole

1-[(E)-but-2-enyl]-3-(trifluoromethyl)pyrazole (PubChem CID 116621378) has the molecular formula C8H9F3N2 and a molecular weight of 190.17 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-3-(trifluoromethyl)pyrazole
PubChem CID116621378
Molecular FormulaC8H9F3N2
Molecular Weight190.17 g/mol
Exact Mass190.07
IUPAC Name1-[(E)-but-2-enyl]-3-(trifluoromethyl)pyrazole
SMILESC/C=C/Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C8H9F3N2/c1-2-3-5-13-6-4-7(12-13)8(9,10)11/h2-4,6H,5H2,1H3/b3-2+
InChIKeyFXVINNFHLXWTEF-NSCUHMNNSA-N
XLogP2.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-but-2-enyl]pyrazol-3-amine
CID 107900518
N'-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]methanimidamide
CID 162571080
trifluoro-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]boranuide
CID 63702049
methyl 2-ethyl-4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoate
CID 77100733
N,N-dimethyl-1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-amine
CID 162611382
3-[3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 19576809
N,N-dimethyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-amine
CID 114526778
trimethyl-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]silane
CID 103438540
6-[3-(trifluoromethyl)pyrazol-1-yl]hexan-3-one
CID 106801647
N,2,2-trimethyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-amine
CID 79620979
2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2809216
1-(2-chloroprop-2-enyl)-3-(trifluoromethyl)pyrazole
CID 116621367

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[(E)-but-2-enyl]-3-(trifluoromethyl)pyrazole (CID 116621378) is 1-[(E)-but-2-enyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[(E)-but-2-enyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[(E)-but-2-enyl]-3-(trifluoromethyl)pyrazole is C/C=C/Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-[(E)-but-2-enyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is FXVINNFHLXWTEF-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H9F3N2/c1-2-3-5-13-6-4-7(12-13)8(9,10)11/h2-4,6H,5H2,1H3/b3-2+.
What are the key properties of 1-[(E)-but-2-enyl]-3-(trifluoromethyl)pyrazole?
1-[(E)-but-2-enyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 190.17 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 116621378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).