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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-penta-1,3-dien-2-yl-1H-pyrazole
CID 123880158
4-[(3E)-penta-1,3-dien-3-yl]-1H-pyrazole
CID 138567214
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazole
CID 166164658
4-[(3E)-2-methylhepta-1,3,5-trien-4-yl]-1H-pyrazole
CID 123744662
4-(6-methylideneoct-2-en-3-yl)-1H-pyrazole
CID 123353339
4-[(2E,4E)-5,6-dimethylhepta-2,4-dien-2-yl]-1H-pyrazole
CID 153334861
ethane;ethene;4-[(4Z)-3-propan-2-ylidenehexa-1,4-dien-2-yl]-1H-pyrazole
CID 145146844
ethane;4-(4-methylpenta-1,3-dien-2-yl)-1H-pyrazole
CID 143862228
N-methyl-1-(1H-pyrazol-4-yl)ethenamine
CID 134288911
1-(1H-pyrazol-4-yl)prop-2-en-1-one
CID 130572968
1-(1H-pyrazol-4-yl)propan-1-one
CID 59363533
N,N-dimethyl-1H-pyrazole-4-carbothioamide
CID 172757828

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).