4-bromo-1-methyl-3-[(E)-prop-1-enyl]pyrazole

C7H9BrN2 — CID 118504020

IUPAC4-bromo-1-methyl-3-[(E)-prop-1-enyl]pyrazole
SMILESC/C=C/c1nn(C)cc1Br
InChIInChI=1S/C7H9BrN2/c1-3-4-7-6(8)5-10(2)9-7/h3-5H,1-2H3/b4-3+
InChIKeyWNJBYVNSHKUHOH-ONEGZZNKSA-N
MW201.07 g/mol
LogP2.22
Rot. Bonds1

About 4-bromo-1-methyl-3-[(E)-prop-1-enyl]pyrazole

4-bromo-1-methyl-3-[(E)-prop-1-enyl]pyrazole (PubChem CID 118504020) has the molecular formula C7H9BrN2 and a molecular weight of 201.07 g/mol. Its IUPAC name is 4-bromo-1-methyl-3-[(E)-prop-1-enyl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-methyl-3-[(E)-prop-1-enyl]pyrazole
PubChem CID118504020
Molecular FormulaC7H9BrN2
Molecular Weight201.07 g/mol
Exact Mass199.99
IUPAC Name4-bromo-1-methyl-3-[(E)-prop-1-enyl]pyrazole
SMILESC/C=C/c1nn(C)cc1Br
InChIInChI=1S/C7H9BrN2/c1-3-4-7-6(8)5-10(2)9-7/h3-5H,1-2H3/b4-3+
InChIKeyWNJBYVNSHKUHOH-ONEGZZNKSA-N
XLogP2.22
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.07
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-bromo-1-methyl-3-[(E)-prop-1-enyl]pyrazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-3-[(E)-prop-1-enyl]pyrazole?
The IUPAC name of 4-bromo-1-methyl-3-[(E)-prop-1-enyl]pyrazole (CID 118504020) is 4-bromo-1-methyl-3-[(E)-prop-1-enyl]pyrazole.
What is the SMILES notation for 4-bromo-1-methyl-3-[(E)-prop-1-enyl]pyrazole?
The canonical SMILES for 4-bromo-1-methyl-3-[(E)-prop-1-enyl]pyrazole is C/C=C/c1nn(C)cc1Br.
What is the InChIKey of 4-bromo-1-methyl-3-[(E)-prop-1-enyl]pyrazole?
The InChIKey is WNJBYVNSHKUHOH-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H9BrN2/c1-3-4-7-6(8)5-10(2)9-7/h3-5H,1-2H3/b4-3+.
What are the key properties of 4-bromo-1-methyl-3-[(E)-prop-1-enyl]pyrazole?
4-bromo-1-methyl-3-[(E)-prop-1-enyl]pyrazole has a molecular weight of 201.07 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-3-[(E)-prop-1-enyl]pyrazole is sourced from PubChem (CID 118504020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).