N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine

C13H19BrN4S — CID 62448808

IUPACN-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
SMILESCc1nn(Cc2csc(CNC(C)C)n2)c(C)c1Br
InChIInChI=1S/C13H19BrN4S/c1-8(2)15-5-12-16-11(7-19-12)6-18-10(4)13(14)9(3)17-18/h7-8,15H,5-6H2,1-4H3
InChIKeyHEIOFXREPFUUMS-UHFFFAOYSA-N
MW343.29 g/mol
LogP3.27
Rot. Bonds5

About N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine

N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine (PubChem CID 62448808) has the molecular formula C13H19BrN4S and a molecular weight of 343.29 g/mol. Its IUPAC name is N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
PubChem CID62448808
Molecular FormulaC13H19BrN4S
Molecular Weight343.29 g/mol
Exact Mass342.05
IUPAC NameN-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
SMILESCc1nn(Cc2csc(CNC(C)C)n2)c(C)c1Br
InChIInChI=1S/C13H19BrN4S/c1-8(2)15-5-12-16-11(7-19-12)6-18-10(4)13(14)9(3)17-18/h7-8,15H,5-6H2,1-4H3
InChIKeyHEIOFXREPFUUMS-UHFFFAOYSA-N
XLogP3.27
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine with MolForge

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Related Compounds

2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-(chloromethyl)-1,3-thiazole
CID 62129412
N-[(4-ethyl-1,3-thiazol-2-yl)methyl]propan-2-amine
CID 62544830
N-[[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methyl]propan-2-amine
CID 55072648
2-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole
CID 55038801
1-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 54956367
N-[[4-(1,4-thiazepan-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 62413800
N-[[4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]cyclopropanamine
CID 62440800
N-[[4-[(2,3-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 55069860
[4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine
CID 55072800
N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 82752697
N-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 62432430
N-[[4-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 83135292

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine (CID 62448808) is N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine is Cc1nn(Cc2csc(CNC(C)C)n2)c(C)c1Br.
What is the InChIKey of N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine?
The InChIKey is HEIOFXREPFUUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4S/c1-8(2)15-5-12-16-11(7-19-12)6-18-10(4)13(14)9(3)17-18/h7-8,15H,5-6H2,1-4H3.
What are the key properties of N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine?
N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine has a molecular weight of 343.29 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 62448808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).