2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-1,3-thiazole

C13H18BrN3S — CID 2820323

IUPAC2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-1,3-thiazole
SMILESCc1nn(Cc2nc(C(C)(C)C)cs2)c(C)c1Br
InChIInChI=1S/C13H18BrN3S/c1-8-12(14)9(2)17(16-8)6-11-15-10(7-18-11)13(3,4)5/h7H,6H2,1-5H3
InChIKeyZUJQFJVPPJWRHK-UHFFFAOYSA-N
MW328.28 g/mol
LogP4.06
Rot. Bonds2

About 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-1,3-thiazole

2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-1,3-thiazole (PubChem CID 2820323) has the molecular formula C13H18BrN3S and a molecular weight of 328.28 g/mol. Its IUPAC name is 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-1,3-thiazole
PubChem CID2820323
Molecular FormulaC13H18BrN3S
Molecular Weight328.28 g/mol
Exact Mass327.04
IUPAC Name2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-1,3-thiazole
SMILESCc1nn(Cc2nc(C(C)(C)C)cs2)c(C)c1Br
InChIInChI=1S/C13H18BrN3S/c1-8-12(14)9(2)17(16-8)6-11-15-10(7-18-11)13(3,4)5/h7H,6H2,1-5H3
InChIKeyZUJQFJVPPJWRHK-UHFFFAOYSA-N
XLogP4.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Cyclohexyl-4-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazole
CID 91643237
2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 91839440
5-Bromo-4-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazole
CID 178710627
[1-[3-[2-(Aminomethyl)-1,3-thiazol-4-yl]-3-methylbutyl]-5-methylpyrazol-3-yl]methanamine
CID 138552639
1,3,5-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazol-4-amine
CID 28781458
[3,5-Dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazol-4-yl]methanamine
CID 43647514
1-[3,5-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 43647650
N-[[3,5-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 43647766
N-[[3,5-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 43647866
N-[[3,5-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazol-4-yl]methyl]propan-2-amine
CID 43647962
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 53591025
[1-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 54956316

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-1,3-thiazole?
The IUPAC name of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-1,3-thiazole (CID 2820323) is 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-1,3-thiazole.
What is the SMILES notation for 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-1,3-thiazole?
The canonical SMILES for 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-1,3-thiazole is Cc1nn(Cc2nc(C(C)(C)C)cs2)c(C)c1Br.
What is the InChIKey of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-1,3-thiazole?
The InChIKey is ZUJQFJVPPJWRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3S/c1-8-12(14)9(2)17(16-8)6-11-15-10(7-18-11)13(3,4)5/h7H,6H2,1-5H3.
What are the key properties of 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-1,3-thiazole?
2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-1,3-thiazole has a molecular weight of 328.28 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-tert-butyl-1,3-thiazole is sourced from PubChem (CID 2820323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).