5-[(1E)-2-(2-fluoropropan-2-yl)buta-1,3-dienyl]-4-methyl-1-prop-1-en-2-ylpyrazole

C14H19FN2 — CID 130336812

IUPAC5-[(1E)-2-(2-fluoropropan-2-yl)buta-1,3-dienyl]-4-methyl-1-prop-1-en-2-ylpyrazole
SMILESC=C/C(=C\c1c(C)cnn1C(=C)C)C(C)(C)F
InChIInChI=1S/C14H19FN2/c1-7-12(14(5,6)15)8-13-11(4)9-16-17(13)10(2)3/h7-9H,1-2H2,3-6H3/b12-8+
InChIKeyWHYHDCJOVADNLX-XYOKQWHBSA-N
MW234.32 g/mol
LogP4.00
Rot. Bonds4

About 5-[(1E)-2-(2-fluoropropan-2-yl)buta-1,3-dienyl]-4-methyl-1-prop-1-en-2-ylpyrazole

5-[(1E)-2-(2-fluoropropan-2-yl)buta-1,3-dienyl]-4-methyl-1-prop-1-en-2-ylpyrazole (PubChem CID 130336812) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is 5-[(1E)-2-(2-fluoropropan-2-yl)buta-1,3-dienyl]-4-methyl-1-prop-1-en-2-ylpyrazole.

Molecular Properties

Compound Name5-[(1E)-2-(2-fluoropropan-2-yl)buta-1,3-dienyl]-4-methyl-1-prop-1-en-2-ylpyrazole
PubChem CID130336812
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name5-[(1E)-2-(2-fluoropropan-2-yl)buta-1,3-dienyl]-4-methyl-1-prop-1-en-2-ylpyrazole
SMILESC=C/C(=C\c1c(C)cnn1C(=C)C)C(C)(C)F
InChIInChI=1S/C14H19FN2/c1-7-12(14(5,6)15)8-13-11(4)9-16-17(13)10(2)3/h7-9H,1-2H2,3-6H3/b12-8+
InChIKeyWHYHDCJOVADNLX-XYOKQWHBSA-N
XLogP4.00
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(2-Cyanoethyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile
CID 2309217
3-(difluoromethyl)-4-ethenyl-1-methyl-1H-pyrazole
CID 59499487
1-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-methyl-5-(trifluoromethyl)pyrazole
CID 89004346
4-Ethenyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 90162145
4-ethenyl-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 90162148
1-Hepta-2,4-dien-2-yl-4-methyl-5-(trifluoromethyl)pyrazole
CID 90953930
4-Ethenyl-1-ethyl-3-(trifluoromethyl)pyrazole
CID 118357782
4-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-methylpyrazole
CID 118951977
4-But-2-en-2-yl-1-(difluoromethyl)-3-methylpyrazole
CID 123152613
1-Ethyl-5-(4,4,4-trifluoro-3-methylbut-2-en-2-yl)pyrazole
CID 123183682
4-(1-Fluorobut-2-en-2-yl)-1-methylpyrazole
CID 123461946
1-(4-Fluoro-2-methylidenepent-3-enyl)-5-methylpyrazole
CID 123694896

Frequently Asked Questions

What is the IUPAC name of 5-[(1E)-2-(2-fluoropropan-2-yl)buta-1,3-dienyl]-4-methyl-1-prop-1-en-2-ylpyrazole?
The IUPAC name of 5-[(1E)-2-(2-fluoropropan-2-yl)buta-1,3-dienyl]-4-methyl-1-prop-1-en-2-ylpyrazole (CID 130336812) is 5-[(1E)-2-(2-fluoropropan-2-yl)buta-1,3-dienyl]-4-methyl-1-prop-1-en-2-ylpyrazole.
What is the SMILES notation for 5-[(1E)-2-(2-fluoropropan-2-yl)buta-1,3-dienyl]-4-methyl-1-prop-1-en-2-ylpyrazole?
The canonical SMILES for 5-[(1E)-2-(2-fluoropropan-2-yl)buta-1,3-dienyl]-4-methyl-1-prop-1-en-2-ylpyrazole is C=C/C(=C\c1c(C)cnn1C(=C)C)C(C)(C)F.
What is the InChIKey of 5-[(1E)-2-(2-fluoropropan-2-yl)buta-1,3-dienyl]-4-methyl-1-prop-1-en-2-ylpyrazole?
The InChIKey is WHYHDCJOVADNLX-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H19FN2/c1-7-12(14(5,6)15)8-13-11(4)9-16-17(13)10(2)3/h7-9H,1-2H2,3-6H3/b12-8+.
What are the key properties of 5-[(1E)-2-(2-fluoropropan-2-yl)buta-1,3-dienyl]-4-methyl-1-prop-1-en-2-ylpyrazole?
5-[(1E)-2-(2-fluoropropan-2-yl)buta-1,3-dienyl]-4-methyl-1-prop-1-en-2-ylpyrazole has a molecular weight of 234.32 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E)-2-(2-fluoropropan-2-yl)buta-1,3-dienyl]-4-methyl-1-prop-1-en-2-ylpyrazole is sourced from PubChem (CID 130336812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).