1,3-dimethyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyrazole-4-carboxylic acid

C12H16N4O2S — CID 106042814

IUPAC1,3-dimethyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyrazole-4-carboxylic acid
SMILESCc1nc(CCNc2c(C(=O)O)c(C)nn2C)cs1
InChIInChI=1S/C12H16N4O2S/c1-7-10(12(17)18)11(16(3)15-7)13-5-4-9-6-19-8(2)14-9/h6,13H,4-5H2,1-3H3,(H,17,18)
InChIKeyGEUBDSSUGSXZCT-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.85
Rot. Bonds5

About 1,3-dimethyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyrazole-4-carboxylic acid

1,3-dimethyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyrazole-4-carboxylic acid (PubChem CID 106042814) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyrazole-4-carboxylic acid
PubChem CID106042814
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name1,3-dimethyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyrazole-4-carboxylic acid
SMILESCc1nc(CCNc2c(C(=O)O)c(C)nn2C)cs1
InChIInChI=1S/C12H16N4O2S/c1-7-10(12(17)18)11(16(3)15-7)13-5-4-9-6-19-8(2)14-9/h6,13H,4-5H2,1-3H3,(H,17,18)
InChIKeyGEUBDSSUGSXZCT-UHFFFAOYSA-N
XLogP1.85
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dimethyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrazole-4-carboxylic acid
CID 63756912
5-[2-(furan-2-yl)ethylamino]-1,3-dimethylpyrazole-4-carboxylic acid
CID 55242302
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 114139058
3,5-difluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 106034765
3-methyl-5-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-propylpyrazole-4,5-diamine
CID 106036104
2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 106044576
6-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyridazine-3-carboxylic acid
CID 114139063
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 77059141
2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 114140022
2-hydroxy-2-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 106509698
2-amino-2-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propanamide
CID 83620151
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 78879375

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyrazole-4-carboxylic acid?
The IUPAC name of 1,3-dimethyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyrazole-4-carboxylic acid (CID 106042814) is 1,3-dimethyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyrazole-4-carboxylic acid is Cc1nc(CCNc2c(C(=O)O)c(C)nn2C)cs1.
What is the InChIKey of 1,3-dimethyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyrazole-4-carboxylic acid?
The InChIKey is GEUBDSSUGSXZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-7-10(12(17)18)11(16(3)15-7)13-5-4-9-6-19-8(2)14-9/h6,13H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 1,3-dimethyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyrazole-4-carboxylic acid?
1,3-dimethyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyrazole-4-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 106042814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).