4-[(2E,4Z,6E)-3-(difluoromethyl)octa-2,4,6-trien-4-yl]-1-methylpyrazole

C13H16F2N2 — CID 145090712

IUPAC4-[(2E,4Z,6E)-3-(difluoromethyl)octa-2,4,6-trien-4-yl]-1-methylpyrazole
SMILESC/C=C/C=C(C(=C/C)\C(F)F)/c1cnn(C)c1
InChIInChI=1S/C13H16F2N2/c1-4-6-7-12(11(5-2)13(14)15)10-8-16-17(3)9-10/h4-9,13H,1-3H3/b6-4+,11-5+,12-7-
InChIKeySQAGQTIPTBQAMS-OCGSPSLMSA-N
MW238.28 g/mol
LogP3.59
Rot. Bonds4

About 4-[(2E,4Z,6E)-3-(difluoromethyl)octa-2,4,6-trien-4-yl]-1-methylpyrazole

4-[(2E,4Z,6E)-3-(difluoromethyl)octa-2,4,6-trien-4-yl]-1-methylpyrazole (PubChem CID 145090712) has the molecular formula C13H16F2N2 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-[(2E,4Z,6E)-3-(difluoromethyl)octa-2,4,6-trien-4-yl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[(2E,4Z,6E)-3-(difluoromethyl)octa-2,4,6-trien-4-yl]-1-methylpyrazole
PubChem CID145090712
Molecular FormulaC13H16F2N2
Molecular Weight238.28 g/mol
Exact Mass238.13
IUPAC Name4-[(2E,4Z,6E)-3-(difluoromethyl)octa-2,4,6-trien-4-yl]-1-methylpyrazole
SMILESC/C=C/C=C(C(=C/C)\C(F)F)/c1cnn(C)c1
InChIInChI=1S/C13H16F2N2/c1-4-6-7-12(11(5-2)13(14)15)10-8-16-17(3)9-10/h4-9,13H,1-3H3/b6-4+,11-5+,12-7-
InChIKeySQAGQTIPTBQAMS-OCGSPSLMSA-N
XLogP3.59
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(2E,4Z,6E)-3-(difluoromethyl)octa-2,4,6-trien-4-yl]-1-methylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-3-[(3Z)-4-fluoropenta-1,3-dien-3-yl]-1-methylpyrazole
CID 89758833
4-(4,4-Difluorocyclohex-1-en-1-yl)-1-(methoxymethyl)-1H-pyrazole
CID 89962122
4-(Cyclohexen-1-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 90162202
4-(Cyclohexen-1-yl)-1-methyl-3-(trifluoromethyl)pyrazole
CID 90167694
4-(Cyclopenten-1-yl)-1-methyl-3-(trifluoromethyl)pyrazole
CID 90167974
1-(2,2-Difluoroethyl)-4-(2-methylpropyl)pyrazole
CID 118301776
4-(3-Methylbutyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 118301778
1-(2,2-Difluoroethyl)-4-(3-methylbutan-2-yl)pyrazole
CID 118301779
4-(2-Methylpropyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 118301780
1-(2,2-Difluoroethyl)-4-(3-methylbutyl)pyrazole
CID 118301783
4-(Cyclopenten-1-yl)-1-ethyl-3-(trifluoromethyl)pyrazole
CID 118357671
(1E,3E)-4-fluoro-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine
CID 118951926

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4Z,6E)-3-(difluoromethyl)octa-2,4,6-trien-4-yl]-1-methylpyrazole?
The IUPAC name of 4-[(2E,4Z,6E)-3-(difluoromethyl)octa-2,4,6-trien-4-yl]-1-methylpyrazole (CID 145090712) is 4-[(2E,4Z,6E)-3-(difluoromethyl)octa-2,4,6-trien-4-yl]-1-methylpyrazole.
What is the SMILES notation for 4-[(2E,4Z,6E)-3-(difluoromethyl)octa-2,4,6-trien-4-yl]-1-methylpyrazole?
The canonical SMILES for 4-[(2E,4Z,6E)-3-(difluoromethyl)octa-2,4,6-trien-4-yl]-1-methylpyrazole is C/C=C/C=C(C(=C/C)\C(F)F)/c1cnn(C)c1.
What is the InChIKey of 4-[(2E,4Z,6E)-3-(difluoromethyl)octa-2,4,6-trien-4-yl]-1-methylpyrazole?
The InChIKey is SQAGQTIPTBQAMS-OCGSPSLMSA-N. The full InChI is InChI=1S/C13H16F2N2/c1-4-6-7-12(11(5-2)13(14)15)10-8-16-17(3)9-10/h4-9,13H,1-3H3/b6-4+,11-5+,12-7-.
What are the key properties of 4-[(2E,4Z,6E)-3-(difluoromethyl)octa-2,4,6-trien-4-yl]-1-methylpyrazole?
4-[(2E,4Z,6E)-3-(difluoromethyl)octa-2,4,6-trien-4-yl]-1-methylpyrazole has a molecular weight of 238.28 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4Z,6E)-3-(difluoromethyl)octa-2,4,6-trien-4-yl]-1-methylpyrazole is sourced from PubChem (CID 145090712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).