4-[(1E,3Z)-1-bromopenta-1,3-dienyl]-1H-pyrazole

C8H9BrN2 — CID 143148023

IUPAC4-[(1E,3Z)-1-bromopenta-1,3-dienyl]-1H-pyrazole
SMILESC/C=C\C=C(\Br)c1cn[nH]c1
InChIInChI=1S/C8H9BrN2/c1-2-3-4-8(9)7-5-10-11-6-7/h2-6H,1H3,(H,10,11)/b3-2-,8-4+
InChIKeyGOUOBGFUVXYVPT-SOBRUKQLSA-N
MW213.08 g/mol
LogP2.72
Rot. Bonds2

About 4-[(1E,3Z)-1-bromopenta-1,3-dienyl]-1H-pyrazole

4-[(1E,3Z)-1-bromopenta-1,3-dienyl]-1H-pyrazole (PubChem CID 143148023) has the molecular formula C8H9BrN2 and a molecular weight of 213.08 g/mol. Its IUPAC name is 4-[(1E,3Z)-1-bromopenta-1,3-dienyl]-1H-pyrazole.

Molecular Properties

Compound Name4-[(1E,3Z)-1-bromopenta-1,3-dienyl]-1H-pyrazole
PubChem CID143148023
Molecular FormulaC8H9BrN2
Molecular Weight213.08 g/mol
Exact Mass211.99
IUPAC Name4-[(1E,3Z)-1-bromopenta-1,3-dienyl]-1H-pyrazole
SMILESC/C=C\C=C(\Br)c1cn[nH]c1
InChIInChI=1S/C8H9BrN2/c1-2-3-4-8(9)7-5-10-11-6-7/h2-6H,1H3,(H,10,11)/b3-2-,8-4+
InChIKeyGOUOBGFUVXYVPT-SOBRUKQLSA-N
XLogP2.72
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.08
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[(1E,3Z)-1-bromopenta-1,3-dienyl]-1H-pyrazole?
The IUPAC name of 4-[(1E,3Z)-1-bromopenta-1,3-dienyl]-1H-pyrazole (CID 143148023) is 4-[(1E,3Z)-1-bromopenta-1,3-dienyl]-1H-pyrazole.
What is the SMILES notation for 4-[(1E,3Z)-1-bromopenta-1,3-dienyl]-1H-pyrazole?
The canonical SMILES for 4-[(1E,3Z)-1-bromopenta-1,3-dienyl]-1H-pyrazole is C/C=C\C=C(\Br)c1cn[nH]c1.
What is the InChIKey of 4-[(1E,3Z)-1-bromopenta-1,3-dienyl]-1H-pyrazole?
The InChIKey is GOUOBGFUVXYVPT-SOBRUKQLSA-N. The full InChI is InChI=1S/C8H9BrN2/c1-2-3-4-8(9)7-5-10-11-6-7/h2-6H,1H3,(H,10,11)/b3-2-,8-4+.
What are the key properties of 4-[(1E,3Z)-1-bromopenta-1,3-dienyl]-1H-pyrazole?
4-[(1E,3Z)-1-bromopenta-1,3-dienyl]-1H-pyrazole has a molecular weight of 213.08 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3Z)-1-bromopenta-1,3-dienyl]-1H-pyrazole is sourced from PubChem (CID 143148023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).