1-[(1Z,3E)-octa-1,3-dienyl]pyrazole

C11H16N2 — CID 135060947

IUPAC1-[(1Z,3E)-octa-1,3-dienyl]pyrazole
SMILESCCCC/C=C/C=C\n1cccn1
InChIInChI=1S/C11H16N2/c1-2-3-4-5-6-7-10-13-11-8-9-12-13/h5-11H,2-4H2,1H3/b6-5+,10-7-
InChIKeyMSHAAQXONLHMRR-LXGGSRJLSA-N
MW176.26 g/mol
LogP3.10
Rot. Bonds5

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

1-[(1Z,3E)-octa-1,3-dienyl]pyrazole (PubChem CID 135060947) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-[(1Z,3E)-octa-1,3-dienyl]pyrazole.

Molecular Properties

Compound Name1-[(1Z,3E)-octa-1,3-dienyl]pyrazole
PubChem CID135060947
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name1-[(1Z,3E)-octa-1,3-dienyl]pyrazole
SMILESCCCC/C=C/C=C\n1cccn1
InChIInChI=1S/C11H16N2/c1-2-3-4-5-6-7-10-13-11-8-9-12-13/h5-11H,2-4H2,1H3/b6-5+,10-7-
InChIKeyMSHAAQXONLHMRR-LXGGSRJLSA-N
XLogP3.10
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1H-Pyrazole, 1-methyl-
CID 70255
1-Ethylpyrazole
CID 498446
1-Propyl-1H-pyrazole
CID 12711096
1-butyl-1H-pyrazole
CID 142906
1,2-Dimethyl-1H-pyrazol-2-ium iodide
CID 13001652
1-methyl-3-(tributylstannyl)-1H-pyrazole
CID 19028447
1,2-Dimethylpyrazol-2-ium
CID 419192
1-Pentyl-1H-pyrazole
CID 12711093
1-Heptylpyrazole
CID 12711094
1-[(Z)-[6-(difluoromethylidene)cyclohexa-2,4-dien-1-ylidene]methyl]pyrazole
CID 134963629
1-Ethyl-2-methylpyrazol-2-ium
CID 549401
1-(2,2-dimethyl-propyl)-1H-pyrazole
CID 23088349

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z,3E)-octa-1,3-dienyl]pyrazole?
The IUPAC name of 1-[(1Z,3E)-octa-1,3-dienyl]pyrazole (CID 135060947) is 1-[(1Z,3E)-octa-1,3-dienyl]pyrazole.
What is the SMILES notation for 1-[(1Z,3E)-octa-1,3-dienyl]pyrazole?
The canonical SMILES for 1-[(1Z,3E)-octa-1,3-dienyl]pyrazole is CCCC/C=C/C=C\n1cccn1.
What is the InChIKey of 1-[(1Z,3E)-octa-1,3-dienyl]pyrazole?
The InChIKey is MSHAAQXONLHMRR-LXGGSRJLSA-N. The full InChI is InChI=1S/C11H16N2/c1-2-3-4-5-6-7-10-13-11-8-9-12-13/h5-11H,2-4H2,1H3/b6-5+,10-7-.
What are the key properties of 1-[(1Z,3E)-octa-1,3-dienyl]pyrazole?
1-[(1Z,3E)-octa-1,3-dienyl]pyrazole has a molecular weight of 176.26 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z,3E)-octa-1,3-dienyl]pyrazole is sourced from PubChem (CID 135060947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).