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

C12H13F3N2 — CID 142366120

IUPAC1-[(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
InChIInChI=1S/C12H13F3N2/c1-4-6-7-10(5-2)17-11(12(13,14)15)9(3)8-16-17/h4-8H,1H2,2-3H3/b7-6-,10-5+
InChIKeyOEJPTIKVJNRWSJ-JQEGGOPCSA-N
MW242.24 g/mol
LogP3.81
Rot. Bonds3

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

1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 142366120) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole
PubChem CID142366120
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name1-[(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
InChIInChI=1S/C12H13F3N2/c1-4-6-7-10(5-2)17-11(12(13,14)15)9(3)8-16-17/h4-8H,1H2,2-3H3/b7-6-,10-5+
InChIKeyOEJPTIKVJNRWSJ-JQEGGOPCSA-N
XLogP3.81
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.81
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
1,4,5-Trimethylpyrazole
CID 12115801
(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-(difluoromethyl)-5-methyl-1H-pyrazole
CID 4001573
1-Methyl-4,5-bis(trifluoromethyl)pyrazole
CID 17909889
1-Propyl-3-(trifluoromethyl)pyrazole
CID 18769395
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole (CID 142366120) is 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 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.
What is the InChIKey of 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is OEJPTIKVJNRWSJ-JQEGGOPCSA-N. The full InChI is InChI=1S/C12H13F3N2/c1-4-6-7-10(5-2)17-11(12(13,14)15)9(3)8-16-17/h4-8H,1H2,2-3H3/b7-6-,10-5+.
What are the key properties of 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole?
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 242.24 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 142366120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).