5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethylpyrazole

C12H16N2 — CID 143282225

IUPAC5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethylpyrazole
SMILESC=C/C(=C\C=C/C)c1cc(C)nn1C
InChIInChI=1S/C12H16N2/c1-5-7-8-11(6-2)12-9-10(3)13-14(12)4/h5-9H,2H2,1,3-4H3/b7-5-,11-8+
InChIKeyBNDACLWEIUWROG-UKJSTWFMSA-N
MW188.27 g/mol
LogP2.87
Rot. Bonds3

About 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethylpyrazole

5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethylpyrazole (PubChem CID 143282225) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethylpyrazole
PubChem CID143282225
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethylpyrazole
SMILESC=C/C(=C\C=C/C)c1cc(C)nn1C
InChIInChI=1S/C12H16N2/c1-5-7-8-11(6-2)12-9-10(3)13-14(12)4/h5-9H,2H2,1,3-4H3/b7-5-,11-8+
InChIKeyBNDACLWEIUWROG-UKJSTWFMSA-N
XLogP2.87
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.87
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 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethylpyrazole?
The IUPAC name of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethylpyrazole (CID 143282225) is 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethylpyrazole.
What is the SMILES notation for 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethylpyrazole?
The canonical SMILES for 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethylpyrazole is C=C/C(=C\C=C/C)c1cc(C)nn1C.
What is the InChIKey of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethylpyrazole?
The InChIKey is BNDACLWEIUWROG-UKJSTWFMSA-N. The full InChI is InChI=1S/C12H16N2/c1-5-7-8-11(6-2)12-9-10(3)13-14(12)4/h5-9H,2H2,1,3-4H3/b7-5-,11-8+.
What are the key properties of 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethylpyrazole?
5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethylpyrazole has a molecular weight of 188.27 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-dimethylpyrazole is sourced from PubChem (CID 143282225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).