2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]-3,4-dihydropyrazole

C11H18N2 — CID 89382698

IUPAC2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]-3,4-dihydropyrazole
SMILESC/C=C(\C=C/C(C)C)N1CCC=N1
InChIInChI=1S/C11H18N2/c1-4-11(7-6-10(2)3)13-9-5-8-12-13/h4,6-8,10H,5,9H2,1-3H3/b7-6-,11-4+
InChIKeyUVUKJRRCEMMTRS-BJNIYONUSA-N
MW178.28 g/mol
LogP2.79
Rot. Bonds3

About 2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]-3,4-dihydropyrazole

2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]-3,4-dihydropyrazole (PubChem CID 89382698) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]-3,4-dihydropyrazole.

Molecular Properties

Compound Name2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]-3,4-dihydropyrazole
PubChem CID89382698
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]-3,4-dihydropyrazole
SMILESC/C=C(\C=C/C(C)C)N1CCC=N1
InChIInChI=1S/C11H18N2/c1-4-11(7-6-10(2)3)13-9-5-8-12-13/h4,6-8,10H,5,9H2,1-3H3/b7-6-,11-4+
InChIKeyUVUKJRRCEMMTRS-BJNIYONUSA-N
XLogP2.79
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]-3,4-dihydropyrazole?
The IUPAC name of 2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]-3,4-dihydropyrazole (CID 89382698) is 2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]-3,4-dihydropyrazole.
What is the SMILES notation for 2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]-3,4-dihydropyrazole?
The canonical SMILES for 2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]-3,4-dihydropyrazole is C/C=C(\C=C/C(C)C)N1CCC=N1.
What is the InChIKey of 2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]-3,4-dihydropyrazole?
The InChIKey is UVUKJRRCEMMTRS-BJNIYONUSA-N. The full InChI is InChI=1S/C11H18N2/c1-4-11(7-6-10(2)3)13-9-5-8-12-13/h4,6-8,10H,5,9H2,1-3H3/b7-6-,11-4+.
What are the key properties of 2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]-3,4-dihydropyrazole?
2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]-3,4-dihydropyrazole has a molecular weight of 178.28 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]-3,4-dihydropyrazole is sourced from PubChem (CID 89382698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).