1,3-dimethyl-4H-pyrazol-1-ium;ethane;(3Z)-2-fluoro-5-methylhexa-1,3,5-triene

C14H24FN2+ — CID 169124307

IUPAC1,3-dimethyl-4H-pyrazol-1-ium;ethane;(3Z)-2-fluoro-5-methylhexa-1,3,5-triene
SMILESC=C(C)/C=C\C(=C)F.CC.CC1=N[N+](C)=CC1
InChIInChI=1S/C7H9F.C5H9N2.C2H6/c1-6(2)4-5-7(3)8;1-5-3-4-7(2)6-5;1-2/h4-5H,1,3H2,2H3;4H,3H2,1-2H3;1-2H3/q;+1;/b5-4-;;
InChIKeyDYPANKVVRZCYJW-WNCVTPEDSA-N
MW239.36 g/mol
LogP4.11
Rot. Bonds2

About 1,3-dimethyl-4H-pyrazol-1-ium;ethane;(3Z)-2-fluoro-5-methylhexa-1,3,5-triene

1,3-dimethyl-4H-pyrazol-1-ium;ethane;(3Z)-2-fluoro-5-methylhexa-1,3,5-triene (PubChem CID 169124307) has the molecular formula C14H24FN2+ and a molecular weight of 239.36 g/mol. Its IUPAC name is 1,3-dimethyl-4H-pyrazol-1-ium;ethane;(3Z)-2-fluoro-5-methylhexa-1,3,5-triene.

Molecular Properties

Compound Name1,3-dimethyl-4H-pyrazol-1-ium;ethane;(3Z)-2-fluoro-5-methylhexa-1,3,5-triene
PubChem CID169124307
Molecular FormulaC14H24FN2+
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name1,3-dimethyl-4H-pyrazol-1-ium;ethane;(3Z)-2-fluoro-5-methylhexa-1,3,5-triene
SMILESC=C(C)/C=C\C(=C)F.CC.CC1=N[N+](C)=CC1
InChIInChI=1S/C7H9F.C5H9N2.C2H6/c1-6(2)4-5-7(3)8;1-5-3-4-7(2)6-5;1-2/h4-5H,1,3H2,2H3;4H,3H2,1-2H3;1-2H3/q;+1;/b5-4-;;
InChIKeyDYPANKVVRZCYJW-WNCVTPEDSA-N
XLogP4.11
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4H-pyrazol-1-ium;ethane;(3Z)-2-fluoro-5-methylhexa-1,3,5-triene?
The IUPAC name of 1,3-dimethyl-4H-pyrazol-1-ium;ethane;(3Z)-2-fluoro-5-methylhexa-1,3,5-triene (CID 169124307) is 1,3-dimethyl-4H-pyrazol-1-ium;ethane;(3Z)-2-fluoro-5-methylhexa-1,3,5-triene.
What is the SMILES notation for 1,3-dimethyl-4H-pyrazol-1-ium;ethane;(3Z)-2-fluoro-5-methylhexa-1,3,5-triene?
The canonical SMILES for 1,3-dimethyl-4H-pyrazol-1-ium;ethane;(3Z)-2-fluoro-5-methylhexa-1,3,5-triene is C=C(C)/C=C\C(=C)F.CC.CC1=N[N+](C)=CC1.
What is the InChIKey of 1,3-dimethyl-4H-pyrazol-1-ium;ethane;(3Z)-2-fluoro-5-methylhexa-1,3,5-triene?
The InChIKey is DYPANKVVRZCYJW-WNCVTPEDSA-N. The full InChI is InChI=1S/C7H9F.C5H9N2.C2H6/c1-6(2)4-5-7(3)8;1-5-3-4-7(2)6-5;1-2/h4-5H,1,3H2,2H3;4H,3H2,1-2H3;1-2H3/q;+1;/b5-4-;;.
What are the key properties of 1,3-dimethyl-4H-pyrazol-1-ium;ethane;(3Z)-2-fluoro-5-methylhexa-1,3,5-triene?
1,3-dimethyl-4H-pyrazol-1-ium;ethane;(3Z)-2-fluoro-5-methylhexa-1,3,5-triene has a molecular weight of 239.36 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4H-pyrazol-1-ium;ethane;(3Z)-2-fluoro-5-methylhexa-1,3,5-triene is sourced from PubChem (CID 169124307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).