ethane;1-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-2-methyl-3H-pyrazole

C15H24N2 — CID 143596132

IUPACethane;1-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-2-methyl-3H-pyrazole
SMILESC=C/C=C(C=C)\C(=C/C)N1C=CCN1C.CC
InChIInChI=1S/C13H18N2.C2H6/c1-5-9-12(6-2)13(7-3)15-11-8-10-14(15)4;1-2/h5-9,11H,1-2,10H2,3-4H3;1-2H3/b12-9-,13-7+;
InChIKeyNLBSQLXEXHNPLA-HBDOXDHFSA-N
MW232.37 g/mol
LogP3.89
Rot. Bonds4

About ethane;1-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-2-methyl-3H-pyrazole

ethane;1-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-2-methyl-3H-pyrazole (PubChem CID 143596132) has the molecular formula C15H24N2 and a molecular weight of 232.37 g/mol. Its IUPAC name is ethane;1-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-2-methyl-3H-pyrazole.

Molecular Properties

Compound Nameethane;1-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-2-methyl-3H-pyrazole
PubChem CID143596132
Molecular FormulaC15H24N2
Molecular Weight232.37 g/mol
Exact Mass232.19
IUPAC Nameethane;1-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-2-methyl-3H-pyrazole
SMILESC=C/C=C(C=C)\C(=C/C)N1C=CCN1C.CC
InChIInChI=1S/C13H18N2.C2H6/c1-5-9-12(6-2)13(7-3)15-11-8-10-14(15)4;1-2/h5-9,11H,1-2,10H2,3-4H3;1-2H3/b12-9-,13-7+;
InChIKeyNLBSQLXEXHNPLA-HBDOXDHFSA-N
XLogP3.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 53.89
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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-2-methyl-3H-pyrazole?
The IUPAC name of ethane;1-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-2-methyl-3H-pyrazole (CID 143596132) is ethane;1-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-2-methyl-3H-pyrazole.
What is the SMILES notation for ethane;1-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-2-methyl-3H-pyrazole?
The canonical SMILES for ethane;1-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-2-methyl-3H-pyrazole is C=C/C=C(C=C)\C(=C/C)N1C=CCN1C.CC.
What is the InChIKey of ethane;1-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-2-methyl-3H-pyrazole?
The InChIKey is NLBSQLXEXHNPLA-HBDOXDHFSA-N. The full InChI is InChI=1S/C13H18N2.C2H6/c1-5-9-12(6-2)13(7-3)15-11-8-10-14(15)4;1-2/h5-9,11H,1-2,10H2,3-4H3;1-2H3/b12-9-,13-7+;.
What are the key properties of ethane;1-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-2-methyl-3H-pyrazole?
ethane;1-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-2-methyl-3H-pyrazole has a molecular weight of 232.37 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(2E,4Z)-4-ethenylhepta-2,4,6-trien-3-yl]-2-methyl-3H-pyrazole is sourced from PubChem (CID 143596132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).