1-[(1E,3E)-3-ethylhexa-1,3-dienyl]pyrazole

C11H16N2 — CID 135063395

IUPAC1-[(1E,3E)-3-ethylhexa-1,3-dienyl]pyrazole
SMILESCC/C=C(/C=C/n1cccn1)CC
InChIInChI=1S/C11H16N2/c1-3-6-11(4-2)7-10-13-9-5-8-12-13/h5-10H,3-4H2,1-2H3/b10-7+,11-6+
InChIKeyBTQJVDGMEPQLMD-NXAIOARDSA-N
MW176.26 g/mol
LogP3.10
Rot. Bonds4

About 1-[(1E,3E)-3-ethylhexa-1,3-dienyl]pyrazole

1-[(1E,3E)-3-ethylhexa-1,3-dienyl]pyrazole (PubChem CID 135063395) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-[(1E,3E)-3-ethylhexa-1,3-dienyl]pyrazole.

Molecular Properties

Compound Name1-[(1E,3E)-3-ethylhexa-1,3-dienyl]pyrazole
PubChem CID135063395
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name1-[(1E,3E)-3-ethylhexa-1,3-dienyl]pyrazole
SMILESCC/C=C(/C=C/n1cccn1)CC
InChIInChI=1S/C11H16N2/c1-3-6-11(4-2)7-10-13-9-5-8-12-13/h5-10H,3-4H2,1-2H3/b10-7+,11-6+
InChIKeyBTQJVDGMEPQLMD-NXAIOARDSA-N
XLogP3.10
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1,2-Dimethylpyrazol-2-ium
CID 419192
1-(2-Methylpropyl)-1H-pyrazole
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CID 134963629
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CID 155933446
1-Ethyl-2-methylpyrazol-2-ium
CID 549401
1-Methallylpyrazole
CID 21285364
1-(2,2-dimethyl-propyl)-1H-pyrazole
CID 23088349
Pentadeuterioethyl 1h pyrazol
CID 129814734
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CID 59757592

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-3-ethylhexa-1,3-dienyl]pyrazole?
The IUPAC name of 1-[(1E,3E)-3-ethylhexa-1,3-dienyl]pyrazole (CID 135063395) is 1-[(1E,3E)-3-ethylhexa-1,3-dienyl]pyrazole.
What is the SMILES notation for 1-[(1E,3E)-3-ethylhexa-1,3-dienyl]pyrazole?
The canonical SMILES for 1-[(1E,3E)-3-ethylhexa-1,3-dienyl]pyrazole is CC/C=C(/C=C/n1cccn1)CC.
What is the InChIKey of 1-[(1E,3E)-3-ethylhexa-1,3-dienyl]pyrazole?
The InChIKey is BTQJVDGMEPQLMD-NXAIOARDSA-N. The full InChI is InChI=1S/C11H16N2/c1-3-6-11(4-2)7-10-13-9-5-8-12-13/h5-10H,3-4H2,1-2H3/b10-7+,11-6+.
What are the key properties of 1-[(1E,3E)-3-ethylhexa-1,3-dienyl]pyrazole?
1-[(1E,3E)-3-ethylhexa-1,3-dienyl]pyrazole has a molecular weight of 176.26 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-3-ethylhexa-1,3-dienyl]pyrazole is sourced from PubChem (CID 135063395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).