1-hepta-2,4-dien-2-yl-4-methyl-5-(trifluoromethyl)pyrazole

C12H15F3N2 — CID 90953930

IUPAC1-hepta-2,4-dien-2-yl-4-methyl-5-(trifluoromethyl)pyrazole
SMILESCCC=CC=C(C)n1ncc(C)c1C(F)(F)F
InChIInChI=1S/C12H15F3N2/c1-4-5-6-7-10(3)17-11(12(13,14)15)9(2)8-16-17/h5-8H,4H2,1-3H3
InChIKeyYPBPAOISNTZIHZ-UHFFFAOYSA-N
MW244.26 g/mol
LogP4.04
Rot. Bonds3

About 1-hepta-2,4-dien-2-yl-4-methyl-5-(trifluoromethyl)pyrazole

1-hepta-2,4-dien-2-yl-4-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 90953930) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is 1-hepta-2,4-dien-2-yl-4-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-hepta-2,4-dien-2-yl-4-methyl-5-(trifluoromethyl)pyrazole
PubChem CID90953930
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC Name1-hepta-2,4-dien-2-yl-4-methyl-5-(trifluoromethyl)pyrazole
SMILESCCC=CC=C(C)n1ncc(C)c1C(F)(F)F
InChIInChI=1S/C12H15F3N2/c1-4-5-6-7-10(3)17-11(12(13,14)15)9(2)8-16-17/h5-8H,4H2,1-3H3
InChIKeyYPBPAOISNTZIHZ-UHFFFAOYSA-N
XLogP4.04
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 54.04
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

(1-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methanamine
CID 59818031
(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methanamine
CID 53487050
1,4-Dimethyl-5-(trifluoromethyl)-1H-pyrazole
CID 15420924
1-isopropyl-4-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 2779429
1-Methyl-4,5-bis(trifluoromethyl)pyrazole
CID 17909889
1-Ethyl-4-methyl-5-(trifluoromethyl)pyrazole
CID 20686646
4-Methyl-1-propyl-5-(trifluoromethyl)pyrazole
CID 20686656
1-Tert-butyl-4-methyl-5-(trifluoromethyl)pyrazole
CID 20686658
1,4-Dimethyl-3-(trifluoromethyl)-1H-pyrazole
CID 21589446
3-Difluoromethyl-1,4-dimethylpyrazole
CID 22980781
3-[Difluoro(methyliodanuidyl)methyl]-1,4-dimethylpyrazole
CID 22980790
1-tert-butyl-3-(trifluoromethyl)-1H-pyrazole
CID 23395987

Frequently Asked Questions

What is the IUPAC name of 1-hepta-2,4-dien-2-yl-4-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 1-hepta-2,4-dien-2-yl-4-methyl-5-(trifluoromethyl)pyrazole (CID 90953930) is 1-hepta-2,4-dien-2-yl-4-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-hepta-2,4-dien-2-yl-4-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-hepta-2,4-dien-2-yl-4-methyl-5-(trifluoromethyl)pyrazole is CCC=CC=C(C)n1ncc(C)c1C(F)(F)F.
What is the InChIKey of 1-hepta-2,4-dien-2-yl-4-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is YPBPAOISNTZIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2/c1-4-5-6-7-10(3)17-11(12(13,14)15)9(2)8-16-17/h5-8H,4H2,1-3H3.
What are the key properties of 1-hepta-2,4-dien-2-yl-4-methyl-5-(trifluoromethyl)pyrazole?
1-hepta-2,4-dien-2-yl-4-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 244.26 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hepta-2,4-dien-2-yl-4-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 90953930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).