3-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid

C12H16N4O2S — CID 79401995

IUPAC3-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nn(C)c(C)c1CNc1snc(C)c1C(=O)O
InChIInChI=1S/C12H16N4O2S/c1-6-9(8(3)16(4)14-6)5-13-11-10(12(17)18)7(2)15-19-11/h13H,5H2,1-4H3,(H,17,18)
InChIKeyMYAHZMVQITTWME-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.11
Rot. Bonds4

About 3-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid

3-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 79401995) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid
PubChem CID79401995
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name3-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nn(C)c(C)c1CNc1snc(C)c1C(=O)O
InChIInChI=1S/C12H16N4O2S/c1-6-9(8(3)16(4)14-6)5-13-11-10(12(17)18)7(2)15-19-11/h13H,5H2,1-4H3,(H,17,18)
InChIKeyMYAHZMVQITTWME-UHFFFAOYSA-N
XLogP2.11
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylic acid
CID 79402452
3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carboxylic acid
CID 79401907
4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pyridine-2-carboxylic acid
CID 79241762
5-[2-(dimethylamino)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402590
3-chloro-6-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pyridine-2-carboxylic acid
CID 79241520
3-methyl-5-(1,2-oxazol-3-ylmethylamino)-1,2-thiazole-4-carboxylic acid
CID 81173910
3-methyl-5-[(2-methylpyrimidin-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid
CID 79401986
2,3-difluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoic acid
CID 79835108
2-hydroxy-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid
CID 113436555
methyl N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamate
CID 110731133
5-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79397195
(E)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]prop-2-enoic acid
CID 103255400

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid (CID 79401995) is 3-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid is Cc1nn(C)c(C)c1CNc1snc(C)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is MYAHZMVQITTWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-6-9(8(3)16(4)14-6)5-13-11-10(12(17)18)7(2)15-19-11/h13H,5H2,1-4H3,(H,17,18).
What are the key properties of 3-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79401995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).