ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole

C14H19F3N2 — CID 142366119

IUPACethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole
SMILESC=C/C=C\C(=C/C)n1ncc(C)c1C(F)(F)F.CC
InChIInChI=1S/C12H13F3N2.C2H6/c1-4-6-7-10(5-2)17-11(12(13,14)15)9(3)8-16-17;1-2/h4-8H,1H2,2-3H3;1-2H3/b7-6-,10-5+;
InChIKeyNCWWANGZEGIMQG-LYKKQASXSA-N
MW272.31 g/mol
LogP4.84
Rot. Bonds3

About ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole

ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 142366119) has the molecular formula C14H19F3N2 and a molecular weight of 272.31 g/mol. Its IUPAC name is ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Nameethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole
PubChem CID142366119
Molecular FormulaC14H19F3N2
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Nameethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole
SMILESC=C/C=C\C(=C/C)n1ncc(C)c1C(F)(F)F.CC
InChIInChI=1S/C12H13F3N2.C2H6/c1-4-6-7-10(5-2)17-11(12(13,14)15)9(3)8-16-17;1-2/h4-8H,1H2,2-3H3;1-2H3/b7-6-,10-5+;
InChIKeyNCWWANGZEGIMQG-LYKKQASXSA-N
XLogP4.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 54.84
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
[3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]methanamine
CID 126844201
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
5-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 20691955
1,4-Dimethyl-3-(trifluoromethyl)-1H-pyrazole
CID 21589446
3-Difluoromethyl-1,4-dimethylpyrazole
CID 22980781

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole (CID 142366119) is ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole is C=C/C=C\C(=C/C)n1ncc(C)c1C(F)(F)F.CC.
What is the InChIKey of ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is NCWWANGZEGIMQG-LYKKQASXSA-N. The full InChI is InChI=1S/C12H13F3N2.C2H6/c1-4-6-7-10(5-2)17-11(12(13,14)15)9(3)8-16-17;1-2/h4-8H,1H2,2-3H3;1-2H3/b7-6-,10-5+;.
What are the key properties of ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole?
ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 272.31 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 142366119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).