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

C14H11BrClN3S — CID 61034902

IUPAC2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(-c2ccccc2Cn2cc(Br)cn2)n1
InChIInChI=1S/C14H11BrClN3S/c15-11-6-17-19(8-11)7-10-3-1-2-4-13(10)14-18-12(5-16)9-20-14/h1-4,6,8-9H,5,7H2
InChIKeyMJLVDSDOLQZYPE-UHFFFAOYSA-N
MW368.69 g/mol
LogP4.56
Rot. Bonds4

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

2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-(chloromethyl)-1,3-thiazole (PubChem CID 61034902) has the molecular formula C14H11BrClN3S and a molecular weight of 368.69 g/mol. Its IUPAC name is 2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-(chloromethyl)-1,3-thiazole
PubChem CID61034902
Molecular FormulaC14H11BrClN3S
Molecular Weight368.69 g/mol
Exact Mass366.95
IUPAC Name2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-(chloromethyl)-1,3-thiazole
SMILESClCc1csc(-c2ccccc2Cn2cc(Br)cn2)n1
InChIInChI=1S/C14H11BrClN3S/c15-11-6-17-19(8-11)7-10-3-1-2-4-13(10)14-18-12(5-16)9-20-14/h1-4,6,8-9H,5,7H2
InChIKeyMJLVDSDOLQZYPE-UHFFFAOYSA-N
XLogP4.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.69
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-2-[2-(pyrazol-1-ylmethyl)phenyl]-1,3-thiazole
CID 43138436
2-[(4-bromopyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole
CID 61035022
2-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-1,2-thiazolidine 1,1-dioxide
CID 43620082
4-(chloromethyl)-2-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole
CID 43138294
2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-N-methylethanamine
CID 115464339
4-(chloromethyl)-2-[3-fluoro-4-[(4-methylpyrazol-1-yl)methyl]phenyl]-1,3-thiazole
CID 60872746
4-[[4-(chloromethyl)triazol-1-yl]methyl]-2-(2-chlorophenyl)-1,3-thiazole
CID 62400080
2-(4-bromothiophen-3-yl)-4-(chloromethyl)-1,3-thiazole
CID 130157549
N-[[2-[(4-bromopyrazol-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 62441739
[3-[(4-bromopyrazol-1-yl)methyl]-2-pyridinyl]methanamine
CID 62895020
N-[2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]ethyl]propan-2-amine
CID 115464341
4-(chloromethyl)-2-[2-(pentoxymethyl)phenyl]-1,3-thiazole
CID 43275214

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-(chloromethyl)-1,3-thiazole (CID 61034902) is 2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-(chloromethyl)-1,3-thiazole is ClCc1csc(-c2ccccc2Cn2cc(Br)cn2)n1.
What is the InChIKey of 2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-(chloromethyl)-1,3-thiazole?
The InChIKey is MJLVDSDOLQZYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClN3S/c15-11-6-17-19(8-11)7-10-3-1-2-4-13(10)14-18-12(5-16)9-20-14/h1-4,6,8-9H,5,7H2.
What are the key properties of 2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-(chloromethyl)-1,3-thiazole?
2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-(chloromethyl)-1,3-thiazole has a molecular weight of 368.69 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 61034902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).