4-but-2-en-2-yl-1-(difluoromethyl)-3-methylpyrazole

C9H12F2N2 — CID 123152613

IUPAC4-but-2-en-2-yl-1-(difluoromethyl)-3-methylpyrazole
SMILESCC=C(C)c1cn(C(F)F)nc1C
InChIInChI=1S/C9H12F2N2/c1-4-6(2)8-5-13(9(10)11)12-7(8)3/h4-5,9H,1-3H3
InChIKeyQTCBIAXLROBDBY-UHFFFAOYSA-N
MW186.20 g/mol
LogP3.01
Rot. Bonds2

About 4-but-2-en-2-yl-1-(difluoromethyl)-3-methylpyrazole

4-but-2-en-2-yl-1-(difluoromethyl)-3-methylpyrazole (PubChem CID 123152613) has the molecular formula C9H12F2N2 and a molecular weight of 186.20 g/mol. Its IUPAC name is 4-but-2-en-2-yl-1-(difluoromethyl)-3-methylpyrazole.

Molecular Properties

Compound Name4-but-2-en-2-yl-1-(difluoromethyl)-3-methylpyrazole
PubChem CID123152613
Molecular FormulaC9H12F2N2
Molecular Weight186.20 g/mol
Exact Mass186.10
IUPAC Name4-but-2-en-2-yl-1-(difluoromethyl)-3-methylpyrazole
SMILESCC=C(C)c1cn(C(F)F)nc1C
InChIInChI=1S/C9H12F2N2/c1-4-6(2)8-5-13(9(10)11)12-7(8)3/h4-5,9H,1-3H3
InChIKeyQTCBIAXLROBDBY-UHFFFAOYSA-N
XLogP3.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.20
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrazole
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3-(2,2-Difluoro-2-iodoethyl)-1,4-dimethylpyrazole
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4-ethenyl-1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazole
CID 22380990
3-Difluoromethyl-1,4-dimethylpyrazole
CID 22980781
4-Butyl-1-methyl-5-(trifluoromethyl)pyrazole
CID 23383473
4-Tert-butyl-3-(difluoromethyl)-1-methylpyrazole
CID 57709328
4-Tert-butyl-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 58157397
4-Tert-butyl-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole
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Frequently Asked Questions

What is the IUPAC name of 4-but-2-en-2-yl-1-(difluoromethyl)-3-methylpyrazole?
The IUPAC name of 4-but-2-en-2-yl-1-(difluoromethyl)-3-methylpyrazole (CID 123152613) is 4-but-2-en-2-yl-1-(difluoromethyl)-3-methylpyrazole.
What is the SMILES notation for 4-but-2-en-2-yl-1-(difluoromethyl)-3-methylpyrazole?
The canonical SMILES for 4-but-2-en-2-yl-1-(difluoromethyl)-3-methylpyrazole is CC=C(C)c1cn(C(F)F)nc1C.
What is the InChIKey of 4-but-2-en-2-yl-1-(difluoromethyl)-3-methylpyrazole?
The InChIKey is QTCBIAXLROBDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2/c1-4-6(2)8-5-13(9(10)11)12-7(8)3/h4-5,9H,1-3H3.
What are the key properties of 4-but-2-en-2-yl-1-(difluoromethyl)-3-methylpyrazole?
4-but-2-en-2-yl-1-(difluoromethyl)-3-methylpyrazole has a molecular weight of 186.20 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-en-2-yl-1-(difluoromethyl)-3-methylpyrazole is sourced from PubChem (CID 123152613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).