5-[(3-ethyl-1-methylpyrazole-4-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

C13H16N4O3S — CID 102810255

IUPAC5-[(3-ethyl-1-methylpyrazole-4-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCCc1nn(C)cc1C(=O)N(C)c1snc(C)c1C(=O)O
InChIInChI=1S/C13H16N4O3S/c1-5-9-8(6-16(3)14-9)11(18)17(4)12-10(13(19)20)7(2)15-21-12/h6H,5H2,1-4H3,(H,19,20)
InChIKeyKCFRIUDDCGQEAN-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.72
Rot. Bonds4

About 5-[(3-ethyl-1-methylpyrazole-4-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[(3-ethyl-1-methylpyrazole-4-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 102810255) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 5-[(3-ethyl-1-methylpyrazole-4-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-ethyl-1-methylpyrazole-4-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID102810255
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name5-[(3-ethyl-1-methylpyrazole-4-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCCc1nn(C)cc1C(=O)N(C)c1snc(C)c1C(=O)O
InChIInChI=1S/C13H16N4O3S/c1-5-9-8(6-16(3)14-9)11(18)17(4)12-10(13(19)20)7(2)15-21-12/h6H,5H2,1-4H3,(H,19,20)
InChIKeyKCFRIUDDCGQEAN-UHFFFAOYSA-N
XLogP1.72
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethyl-1-methylpyrazole-4-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(3-ethyl-1-methylpyrazole-4-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 102810255) is 5-[(3-ethyl-1-methylpyrazole-4-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-ethyl-1-methylpyrazole-4-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-ethyl-1-methylpyrazole-4-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is CCc1nn(C)cc1C(=O)N(C)c1snc(C)c1C(=O)O.
What is the InChIKey of 5-[(3-ethyl-1-methylpyrazole-4-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is KCFRIUDDCGQEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-5-9-8(6-16(3)14-9)11(18)17(4)12-10(13(19)20)7(2)15-21-12/h6H,5H2,1-4H3,(H,19,20).
What are the key properties of 5-[(3-ethyl-1-methylpyrazole-4-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(3-ethyl-1-methylpyrazole-4-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethyl-1-methylpyrazole-4-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 102810255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).