5-acetyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid

C12H14N4O3S — CID 106697908

IUPAC5-acetyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NCCc2cnn(C)c2)nc1C(=O)O
InChIInChI=1S/C12H14N4O3S/c1-7(17)10-9(11(18)19)15-12(20-10)13-4-3-8-5-14-16(2)6-8/h5-6H,3-4H2,1-2H3,(H,13,15)(H,18,19)
InChIKeyIXLXJFATXRVBLT-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.43
Rot. Bonds6

About 5-acetyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid

5-acetyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 106697908) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 5-acetyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID106697908
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name5-acetyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NCCc2cnn(C)c2)nc1C(=O)O
InChIInChI=1S/C12H14N4O3S/c1-7(17)10-9(11(18)19)15-12(20-10)13-4-3-8-5-14-16(2)6-8/h5-6H,3-4H2,1-2H3,(H,13,15)(H,18,19)
InChIKeyIXLXJFATXRVBLT-UHFFFAOYSA-N
XLogP1.43
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-acetyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

methyl 4-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 80686232
methyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 106697343
ethyl 5-acetyl-2-[(1-methylpyrazol-4-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 107377556
5-acetyl-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid
CID 106697376
5-acetyl-2-(3-cyclopropylpropylamino)-1,3-thiazole-4-carboxylic acid
CID 106698141
3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid
CID 103004675
5-acetyl-2-(5,5,5-trifluoropentylamino)-1,3-thiazole-4-carboxylic acid
CID 106697954
2,3-difluoro-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid
CID 80688629
2-(ethylamino)-4-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-1,3-thiazole-5-carboxamide
CID 131933167
5-acetyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-4-carboxylic acid
CID 106697057
2,5-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 110474312
3-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazine-4-carboxylic acid
CID 80686824

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid (CID 106697908) is 5-acetyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(NCCc2cnn(C)c2)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IXLXJFATXRVBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-7(17)10-9(11(18)19)15-12(20-10)13-4-3-8-5-14-16(2)6-8/h5-6H,3-4H2,1-2H3,(H,13,15)(H,18,19).
What are the key properties of 5-acetyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106697908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).