1,5-dimethyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]pyrazol-3-one

C13H18N2O — CID 166788023

IUPAC1,5-dimethyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]pyrazol-3-one
SMILESC=C/C=C(C)\C=C/Cn1c(=O)cc(C)n1C
InChIInChI=1S/C13H18N2O/c1-5-7-11(2)8-6-9-15-13(16)10-12(3)14(15)4/h5-8,10H,1,9H2,2-4H3/b8-6-,11-7-
InChIKeyXDYXLJYYZIPPPC-NFNKYSHCSA-N
MW218.30 g/mol
LogP2.18
Rot. Bonds4

About 1,5-dimethyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]pyrazol-3-one

1,5-dimethyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]pyrazol-3-one (PubChem CID 166788023) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1,5-dimethyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]pyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]pyrazol-3-one
PubChem CID166788023
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1,5-dimethyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]pyrazol-3-one
SMILESC=C/C=C(C)\C=C/Cn1c(=O)cc(C)n1C
InChIInChI=1S/C13H18N2O/c1-5-7-11(2)8-6-9-15-13(16)10-12(3)14(15)4/h5-8,10H,1,9H2,2-4H3/b8-6-,11-7-
InChIKeyXDYXLJYYZIPPPC-NFNKYSHCSA-N
XLogP2.18
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]pyrazol-3-one?
The IUPAC name of 1,5-dimethyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]pyrazol-3-one (CID 166788023) is 1,5-dimethyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]pyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]pyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]pyrazol-3-one is C=C/C=C(C)\C=C/Cn1c(=O)cc(C)n1C.
What is the InChIKey of 1,5-dimethyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]pyrazol-3-one?
The InChIKey is XDYXLJYYZIPPPC-NFNKYSHCSA-N. The full InChI is InChI=1S/C13H18N2O/c1-5-7-11(2)8-6-9-15-13(16)10-12(3)14(15)4/h5-8,10H,1,9H2,2-4H3/b8-6-,11-7-.
What are the key properties of 1,5-dimethyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]pyrazol-3-one?
1,5-dimethyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]pyrazol-3-one has a molecular weight of 218.30 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]pyrazol-3-one is sourced from PubChem (CID 166788023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).