3-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole

C14H13BrN4 — CID 118864286

IUPAC3-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole
SMILESCn1ccc(Cn2cc(-c3cccc(Br)c3)cn2)n1
InChIInChI=1S/C14H13BrN4/c1-18-6-5-14(17-18)10-19-9-12(8-16-19)11-3-2-4-13(15)7-11/h2-9H,10H2,1H3
InChIKeyTWITWMGSBLVJJS-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.09
Rot. Bonds3

About 3-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole

3-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole (PubChem CID 118864286) has the molecular formula C14H13BrN4 and a molecular weight of 317.19 g/mol. Its IUPAC name is 3-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole
PubChem CID118864286
Molecular FormulaC14H13BrN4
Molecular Weight317.19 g/mol
Exact Mass316.03
IUPAC Name3-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole
SMILESCn1ccc(Cn2cc(-c3cccc(Br)c3)cn2)n1
InChIInChI=1S/C14H13BrN4/c1-18-6-5-14(17-18)10-19-9-12(8-16-19)11-3-2-4-13(15)7-11/h2-9H,10H2,1H3
InChIKeyTWITWMGSBLVJJS-UHFFFAOYSA-N
XLogP3.09
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole 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 3-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole?
The IUPAC name of 3-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole (CID 118864286) is 3-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole.
What is the SMILES notation for 3-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole?
The canonical SMILES for 3-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole is Cn1ccc(Cn2cc(-c3cccc(Br)c3)cn2)n1.
What is the InChIKey of 3-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole?
The InChIKey is TWITWMGSBLVJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4/c1-18-6-5-14(17-18)10-19-9-12(8-16-19)11-3-2-4-13(15)7-11/h2-9H,10H2,1H3.
What are the key properties of 3-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole?
3-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole has a molecular weight of 317.19 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole is sourced from PubChem (CID 118864286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).