2-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole

C13H10BrN3S — CID 79004047

IUPAC2-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole
SMILESCn1cc(-c2csc(-c3cccc(Br)c3)n2)cn1
InChIInChI=1S/C13H10BrN3S/c1-17-7-10(6-15-17)12-8-18-13(16-12)9-3-2-4-11(14)5-9/h2-8H,1H3
InChIKeyJKJAWLXVYLTFBR-UHFFFAOYSA-N
MW320.22 g/mol
LogP3.97
Rot. Bonds2

About 2-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole

2-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole (PubChem CID 79004047) has the molecular formula C13H10BrN3S and a molecular weight of 320.22 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole
PubChem CID79004047
Molecular FormulaC13H10BrN3S
Molecular Weight320.22 g/mol
Exact Mass318.98
IUPAC Name2-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole
SMILESCn1cc(-c2csc(-c3cccc(Br)c3)n2)cn1
InChIInChI=1S/C13H10BrN3S/c1-17-7-10(6-15-17)12-8-18-13(16-12)9-3-2-4-11(14)5-9/h2-8H,1H3
InChIKeyJKJAWLXVYLTFBR-UHFFFAOYSA-N
XLogP3.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole?
The IUPAC name of 2-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole (CID 79004047) is 2-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole.
What is the SMILES notation for 2-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole?
The canonical SMILES for 2-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole is Cn1cc(-c2csc(-c3cccc(Br)c3)n2)cn1.
What is the InChIKey of 2-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole?
The InChIKey is JKJAWLXVYLTFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3S/c1-17-7-10(6-15-17)12-8-18-13(16-12)9-3-2-4-11(14)5-9/h2-8H,1H3.
What are the key properties of 2-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole?
2-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole has a molecular weight of 320.22 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole is sourced from PubChem (CID 79004047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).