ethane;4-(4-methylpenta-1,3-dien-3-yl)-1-(trifluoromethyl)pyrazole

C12H17F3N2 — CID 153359423

IUPACethane;4-(4-methylpenta-1,3-dien-3-yl)-1-(trifluoromethyl)pyrazole
SMILESC=CC(=C(C)C)c1cnn(C(F)(F)F)c1.CC
InChIInChI=1S/C10H11F3N2.C2H6/c1-4-9(7(2)3)8-5-14-15(6-8)10(11,12)13;1-2/h4-6H,1H2,2-3H3;1-2H3
InChIKeyRBFCOQODYBSYIF-UHFFFAOYSA-N
MW246.28 g/mol
LogP4.36
Rot. Bonds2

About ethane;4-(4-methylpenta-1,3-dien-3-yl)-1-(trifluoromethyl)pyrazole

ethane;4-(4-methylpenta-1,3-dien-3-yl)-1-(trifluoromethyl)pyrazole (PubChem CID 153359423) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is ethane;4-(4-methylpenta-1,3-dien-3-yl)-1-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Nameethane;4-(4-methylpenta-1,3-dien-3-yl)-1-(trifluoromethyl)pyrazole
PubChem CID153359423
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Nameethane;4-(4-methylpenta-1,3-dien-3-yl)-1-(trifluoromethyl)pyrazole
SMILESC=CC(=C(C)C)c1cnn(C(F)(F)F)c1.CC
InChIInChI=1S/C10H11F3N2.C2H6/c1-4-9(7(2)3)8-5-14-15(6-8)10(11,12)13;1-2/h4-6H,1H2,2-3H3;1-2H3
InChIKeyRBFCOQODYBSYIF-UHFFFAOYSA-N
XLogP4.36
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 54.36
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

3-(difluoromethyl)-4-ethenyl-1-methyl-1H-pyrazole
CID 59499487
4-Ethenyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 90162145
4-ethenyl-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 90162148
4-Ethenyl-1-ethyl-3-(trifluoromethyl)pyrazole
CID 118357782
(1E,3E)-4-fluoro-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine
CID 118951926
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
4-(3-Fluorobuta-1,3-dien-2-yl)-1-methylpyrazole
CID 123160841
4-(1-Fluorobut-2-en-2-yl)-1-methylpyrazole
CID 123461946
4-[5-(Difluoromethoxy)hexa-2,4-dien-3-yl]-1-methylpyrazole
CID 123878340
4-(4-Fluorobuta-1,3-dien-2-yl)-1-methylpyrazole
CID 123913279
7-Ethenyl-3-fluoro-5-(1-methylpyrazol-4-yl)cyclohepta-1,2,4,6-tetraen-1-amine
CID 126763540

Frequently Asked Questions

What is the IUPAC name of ethane;4-(4-methylpenta-1,3-dien-3-yl)-1-(trifluoromethyl)pyrazole?
The IUPAC name of ethane;4-(4-methylpenta-1,3-dien-3-yl)-1-(trifluoromethyl)pyrazole (CID 153359423) is ethane;4-(4-methylpenta-1,3-dien-3-yl)-1-(trifluoromethyl)pyrazole.
What is the SMILES notation for ethane;4-(4-methylpenta-1,3-dien-3-yl)-1-(trifluoromethyl)pyrazole?
The canonical SMILES for ethane;4-(4-methylpenta-1,3-dien-3-yl)-1-(trifluoromethyl)pyrazole is C=CC(=C(C)C)c1cnn(C(F)(F)F)c1.CC.
What is the InChIKey of ethane;4-(4-methylpenta-1,3-dien-3-yl)-1-(trifluoromethyl)pyrazole?
The InChIKey is RBFCOQODYBSYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2.C2H6/c1-4-9(7(2)3)8-5-14-15(6-8)10(11,12)13;1-2/h4-6H,1H2,2-3H3;1-2H3.
What are the key properties of ethane;4-(4-methylpenta-1,3-dien-3-yl)-1-(trifluoromethyl)pyrazole?
ethane;4-(4-methylpenta-1,3-dien-3-yl)-1-(trifluoromethyl)pyrazole has a molecular weight of 246.28 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(4-methylpenta-1,3-dien-3-yl)-1-(trifluoromethyl)pyrazole is sourced from PubChem (CID 153359423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).