3-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5-(trifluoromethyl)-1H-pyrazole;ethane

C12H14ClF3N2 — CID 143385903

IUPAC3-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5-(trifluoromethyl)-1H-pyrazole;ethane
SMILESC=C/C(Cl)=C(\C=C)c1cc(C(F)(F)F)[nH]n1.CC
InChIInChI=1S/C10H8ClF3N2.C2H6/c1-3-6(7(11)4-2)8-5-9(16-15-8)10(12,13)14;1-2/h3-5H,1-2H2,(H,15,16);1-2H3/b7-6-;
InChIKeyRAVIHJZLACZKNP-NAFXZHHSSA-N
MW278.71 g/mol
LogP4.78
Rot. Bonds3

About 3-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5-(trifluoromethyl)-1H-pyrazole;ethane

3-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5-(trifluoromethyl)-1H-pyrazole;ethane (PubChem CID 143385903) has the molecular formula C12H14ClF3N2 and a molecular weight of 278.71 g/mol. Its IUPAC name is 3-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5-(trifluoromethyl)-1H-pyrazole;ethane.

Molecular Properties

Compound Name3-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5-(trifluoromethyl)-1H-pyrazole;ethane
PubChem CID143385903
Molecular FormulaC12H14ClF3N2
Molecular Weight278.71 g/mol
Exact Mass278.08
IUPAC Name3-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5-(trifluoromethyl)-1H-pyrazole;ethane
SMILESC=C/C(Cl)=C(\C=C)c1cc(C(F)(F)F)[nH]n1.CC
InChIInChI=1S/C10H8ClF3N2.C2H6/c1-3-6(7(11)4-2)8-5-9(16-15-8)10(12,13)14;1-2/h3-5H,1-2H2,(H,15,16);1-2H3/b7-6-;
InChIKeyRAVIHJZLACZKNP-NAFXZHHSSA-N
XLogP4.78
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-tert-Butyl-3-(trifluoromethyl)-1H-pyrazole
CID 600756
5-ethyl-3-(trifluoromethyl)-1H-pyrazole
CID 23006209
3-[(E)-but-2-en-2-yl]-5-(trifluoromethyl)-1H-pyrazole
CID 89153649
5-pentyl-3-(trifluoromethyl)-1H-pyrazole
CID 15364666
5-butyl-3-trifluoromethyl-1H-pyrazole
CID 14297157
3-(difluoromethyl)-5-ethyl-1H-pyrazole
CID 23006210
3-Propyl-5-(trifluoromethyl)-1H-pyrazole
CID 23006211
5-methyl-3-(1,1,2-trifluoroethyl)-1H-pyrazole
CID 67424302
5-methyl-3-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 67424303
5-[(2Z,4Z)-hexa-2,4-dienyl]-3-(trifluoromethyl)-1H-pyrazole
CID 89144768
3,5-bis(1-fluoroprop-2-enyl)-1H-pyrazole
CID 89726667
3-ethyl-5-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 91065027

Frequently Asked Questions

What is the IUPAC name of 3-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5-(trifluoromethyl)-1H-pyrazole;ethane?
The IUPAC name of 3-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5-(trifluoromethyl)-1H-pyrazole;ethane (CID 143385903) is 3-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5-(trifluoromethyl)-1H-pyrazole;ethane.
What is the SMILES notation for 3-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5-(trifluoromethyl)-1H-pyrazole;ethane?
The canonical SMILES for 3-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5-(trifluoromethyl)-1H-pyrazole;ethane is C=C/C(Cl)=C(\C=C)c1cc(C(F)(F)F)[nH]n1.CC.
What is the InChIKey of 3-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5-(trifluoromethyl)-1H-pyrazole;ethane?
The InChIKey is RAVIHJZLACZKNP-NAFXZHHSSA-N. The full InChI is InChI=1S/C10H8ClF3N2.C2H6/c1-3-6(7(11)4-2)8-5-9(16-15-8)10(12,13)14;1-2/h3-5H,1-2H2,(H,15,16);1-2H3/b7-6-;.
What are the key properties of 3-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5-(trifluoromethyl)-1H-pyrazole;ethane?
3-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5-(trifluoromethyl)-1H-pyrazole;ethane has a molecular weight of 278.71 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]-5-(trifluoromethyl)-1H-pyrazole;ethane is sourced from PubChem (CID 143385903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).