4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-iodo-1H-pyrazole

C9H9IN2 — CID 89149369

IUPAC4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-iodo-1H-pyrazole
SMILESC=C/C=C\c1c(C=C)n[nH]c1I
InChIInChI=1S/C9H9IN2/c1-3-5-6-7-8(4-2)11-12-9(7)10/h3-6H,1-2H2,(H,11,12)/b6-5-
InChIKeyPWXPVBVWOUAEDC-WAYWQWQTSA-N
MW272.09 g/mol
LogP2.86
Rot. Bonds3

About 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-iodo-1H-pyrazole

4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-iodo-1H-pyrazole (PubChem CID 89149369) has the molecular formula C9H9IN2 and a molecular weight of 272.09 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-iodo-1H-pyrazole.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-iodo-1H-pyrazole
PubChem CID89149369
Molecular FormulaC9H9IN2
Molecular Weight272.09 g/mol
Exact Mass271.98
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-iodo-1H-pyrazole
SMILESC=C/C=C\c1c(C=C)n[nH]c1I
InChIInChI=1S/C9H9IN2/c1-3-5-6-7-8(4-2)11-12-9(7)10/h3-6H,1-2H2,(H,11,12)/b6-5-
InChIKeyPWXPVBVWOUAEDC-WAYWQWQTSA-N
XLogP2.86
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.09
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-iodo-1H-pyrazole?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-iodo-1H-pyrazole (CID 89149369) is 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-iodo-1H-pyrazole.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-iodo-1H-pyrazole?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-iodo-1H-pyrazole is C=C/C=C\c1c(C=C)n[nH]c1I.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-iodo-1H-pyrazole?
The InChIKey is PWXPVBVWOUAEDC-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H9IN2/c1-3-5-6-7-8(4-2)11-12-9(7)10/h3-6H,1-2H2,(H,11,12)/b6-5-.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-iodo-1H-pyrazole?
4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-iodo-1H-pyrazole has a molecular weight of 272.09 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-iodo-1H-pyrazole is sourced from PubChem (CID 89149369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).