4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylpyrazole

C11H14N2 — CID 87095981

IUPAC4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylpyrazole
SMILESC=C/C=C(\C=C/C)c1cnn(C)c1
InChIInChI=1S/C11H14N2/c1-4-6-10(7-5-2)11-8-12-13(3)9-11/h4-9H,1H2,2-3H3/b7-5-,10-6+
InChIKeyVUBRBUJBYRFMEX-ZPRNNRRZSA-N
MW174.25 g/mol
LogP2.57
Rot. Bonds3

About 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylpyrazole

4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylpyrazole (PubChem CID 87095981) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylpyrazole
PubChem CID87095981
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylpyrazole
SMILESC=C/C=C(\C=C/C)c1cnn(C)c1
InChIInChI=1S/C11H14N2/c1-4-6-10(7-5-2)11-8-12-13(3)9-11/h4-9H,1H2,2-3H3/b7-5-,10-6+
InChIKeyVUBRBUJBYRFMEX-ZPRNNRRZSA-N
XLogP2.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.57
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 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylpyrazole?
The IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylpyrazole (CID 87095981) is 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylpyrazole.
What is the SMILES notation for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylpyrazole?
The canonical SMILES for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylpyrazole is C=C/C=C(\C=C/C)c1cnn(C)c1.
What is the InChIKey of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylpyrazole?
The InChIKey is VUBRBUJBYRFMEX-ZPRNNRRZSA-N. The full InChI is InChI=1S/C11H14N2/c1-4-6-10(7-5-2)11-8-12-13(3)9-11/h4-9H,1H2,2-3H3/b7-5-,10-6+.
What are the key properties of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylpyrazole?
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylpyrazole has a molecular weight of 174.25 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-methylpyrazole is sourced from PubChem (CID 87095981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).