1-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]pyrazole

C11H14N2 — CID 143413753

IUPAC1-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]pyrazole
SMILESC=C(/C(C)=C\C=C/C)n1cccn1
InChIInChI=1S/C11H14N2/c1-4-5-7-10(2)11(3)13-9-6-8-12-13/h4-9H,3H2,1-2H3/b5-4-,10-7-
InChIKeyPOFWYLSFQYXEDQ-WKBXPBOGSA-N
MW174.25 g/mol
LogP2.88
Rot. Bonds3

About 1-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]pyrazole

1-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]pyrazole (PubChem CID 143413753) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 1-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]pyrazole.

Molecular Properties

Compound Name1-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]pyrazole
PubChem CID143413753
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name1-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]pyrazole
SMILESC=C(/C(C)=C\C=C/C)n1cccn1
InChIInChI=1S/C11H14N2/c1-4-5-7-10(2)11(3)13-9-6-8-12-13/h4-9H,3H2,1-2H3/b5-4-,10-7-
InChIKeyPOFWYLSFQYXEDQ-WKBXPBOGSA-N
XLogP2.88
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 ≤ 52.88
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 1-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]pyrazole?
The IUPAC name of 1-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]pyrazole (CID 143413753) is 1-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]pyrazole.
What is the SMILES notation for 1-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]pyrazole?
The canonical SMILES for 1-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]pyrazole is C=C(/C(C)=C\C=C/C)n1cccn1.
What is the InChIKey of 1-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]pyrazole?
The InChIKey is POFWYLSFQYXEDQ-WKBXPBOGSA-N. The full InChI is InChI=1S/C11H14N2/c1-4-5-7-10(2)11(3)13-9-6-8-12-13/h4-9H,3H2,1-2H3/b5-4-,10-7-.
What are the key properties of 1-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]pyrazole?
1-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]pyrazole has a molecular weight of 174.25 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]pyrazole is sourced from PubChem (CID 143413753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).