2-[(4-bromopyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole

C8H7BrClN3S — CID 61035022

IUPAC2-[(4-bromopyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(Cn2cc(Br)cn2)n1
InChIInChI=1S/C8H7BrClN3S/c9-6-2-11-13(3-6)4-8-12-7(1-10)5-14-8/h2-3,5H,1,4H2
InChIKeyAPWSFTAVMCVQFJ-UHFFFAOYSA-N
MW292.59 g/mol
LogP2.89
Rot. Bonds3

About 2-[(4-bromopyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole

2-[(4-bromopyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 61035022) has the molecular formula C8H7BrClN3S and a molecular weight of 292.59 g/mol. Its IUPAC name is 2-[(4-bromopyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-bromopyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID61035022
Molecular FormulaC8H7BrClN3S
Molecular Weight292.59 g/mol
Exact Mass290.92
IUPAC Name2-[(4-bromopyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(Cn2cc(Br)cn2)n1
InChIInChI=1S/C8H7BrClN3S/c9-6-2-11-13(3-6)4-8-12-7(1-10)5-14-8/h2-3,5H,1,4H2
InChIKeyAPWSFTAVMCVQFJ-UHFFFAOYSA-N
XLogP2.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.59
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromopyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[(4-bromopyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole (CID 61035022) is 2-[(4-bromopyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[(4-bromopyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[(4-bromopyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole is ClCc1csc(Cn2cc(Br)cn2)n1.
What is the InChIKey of 2-[(4-bromopyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is APWSFTAVMCVQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClN3S/c9-6-2-11-13(3-6)4-8-12-7(1-10)5-14-8/h2-3,5H,1,4H2.
What are the key properties of 2-[(4-bromopyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole?
2-[(4-bromopyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 292.59 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromopyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 61035022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).