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

C12H17BrN4OS — CID 100693901

IUPAC5-[(4-bromopyrazol-1-yl)methyl]-N-(2-propan-2-yloxyethyl)-1,3-thiazol-2-amine
SMILESCC(C)OCCNc1ncc(Cn2cc(Br)cn2)s1
InChIInChI=1S/C12H17BrN4OS/c1-9(2)18-4-3-14-12-15-6-11(19-12)8-17-7-10(13)5-16-17/h5-7,9H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyLOYHBRYRBNTZDI-UHFFFAOYSA-N
MW345.27 g/mol
LogP2.99
Rot. Bonds7

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

5-[(4-bromopyrazol-1-yl)methyl]-N-(2-propan-2-yloxyethyl)-1,3-thiazol-2-amine (PubChem CID 100693901) has the molecular formula C12H17BrN4OS and a molecular weight of 345.27 g/mol. Its IUPAC name is 5-[(4-bromopyrazol-1-yl)methyl]-N-(2-propan-2-yloxyethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(4-bromopyrazol-1-yl)methyl]-N-(2-propan-2-yloxyethyl)-1,3-thiazol-2-amine
PubChem CID100693901
Molecular FormulaC12H17BrN4OS
Molecular Weight345.27 g/mol
Exact Mass344.03
IUPAC Name5-[(4-bromopyrazol-1-yl)methyl]-N-(2-propan-2-yloxyethyl)-1,3-thiazol-2-amine
SMILESCC(C)OCCNc1ncc(Cn2cc(Br)cn2)s1
InChIInChI=1S/C12H17BrN4OS/c1-9(2)18-4-3-14-12-15-6-11(19-12)8-17-7-10(13)5-16-17/h5-7,9H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyLOYHBRYRBNTZDI-UHFFFAOYSA-N
XLogP2.99
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]butan-1-ol
CID 133498316
4-[[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]amino]-4-methylpentanoic acid
CID 122059062
N-propyl-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-2-amine
CID 79775029
5-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-N-propyl-1,3-thiazol-2-amine
CID 81074664
5-[(4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine
CID 79775296
N-ethyl-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-2-amine
CID 79774939
5-[(4-bromopyrazol-1-yl)methyl]-2-(4-ethylpiperazin-1-yl)-1,3-thiazole
CID 133498199
[1-[5-[(4-bromopyrazol-1-yl)methyl]-1,3-thiazol-2-yl]azetidin-3-yl]methanol
CID 100693533
N-[2-(4-bromopyrazol-1-yl)ethyl]-2-methylpropan-1-amine
CID 62442905
N-(2-propan-2-yloxyethyl)-1,2,4-thiadiazol-5-amine
CID 104577034
3,5-dibromo-N-(2-propan-2-yloxyethyl)pyridin-2-amine
CID 104762434
N-[2-(4-bromopyrazol-1-yl)ethyl]-1,3-thiazol-2-amine
CID 130563769

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-N-(2-propan-2-yloxyethyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-[(4-bromopyrazol-1-yl)methyl]-N-(2-propan-2-yloxyethyl)-1,3-thiazol-2-amine (CID 100693901) is 5-[(4-bromopyrazol-1-yl)methyl]-N-(2-propan-2-yloxyethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(4-bromopyrazol-1-yl)methyl]-N-(2-propan-2-yloxyethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(4-bromopyrazol-1-yl)methyl]-N-(2-propan-2-yloxyethyl)-1,3-thiazol-2-amine is CC(C)OCCNc1ncc(Cn2cc(Br)cn2)s1.
What is the InChIKey of 5-[(4-bromopyrazol-1-yl)methyl]-N-(2-propan-2-yloxyethyl)-1,3-thiazol-2-amine?
The InChIKey is LOYHBRYRBNTZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4OS/c1-9(2)18-4-3-14-12-15-6-11(19-12)8-17-7-10(13)5-16-17/h5-7,9H,3-4,8H2,1-2H3,(H,14,15).
What are the key properties of 5-[(4-bromopyrazol-1-yl)methyl]-N-(2-propan-2-yloxyethyl)-1,3-thiazol-2-amine?
5-[(4-bromopyrazol-1-yl)methyl]-N-(2-propan-2-yloxyethyl)-1,3-thiazol-2-amine has a molecular weight of 345.27 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromopyrazol-1-yl)methyl]-N-(2-propan-2-yloxyethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 100693901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).