2-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid

C9H8N4O3S — CID 116696698

IUPAC2-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESCn1cc(NC(=O)c2nc(C(=O)O)cs2)cn1
InChIInChI=1S/C9H8N4O3S/c1-13-3-5(2-10-13)11-7(14)8-12-6(4-17-8)9(15)16/h2-4H,1H3,(H,11,14)(H,15,16)
InChIKeyUUWQJNPLXCLVCJ-UHFFFAOYSA-N
MW252.25 g/mol
LogP0.83
Rot. Bonds3

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

2-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 116696698) has the molecular formula C9H8N4O3S and a molecular weight of 252.25 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid
PubChem CID116696698
Molecular FormulaC9H8N4O3S
Molecular Weight252.25 g/mol
Exact Mass252.03
IUPAC Name2-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESCn1cc(NC(=O)c2nc(C(=O)O)cs2)cn1
InChIInChI=1S/C9H8N4O3S/c1-13-3-5(2-10-13)11-7(14)8-12-6(4-17-8)9(15)16/h2-4H,1H3,(H,11,14)(H,15,16)
InChIKeyUUWQJNPLXCLVCJ-UHFFFAOYSA-N
XLogP0.83
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid (CID 116696698) is 2-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid is Cn1cc(NC(=O)c2nc(C(=O)O)cs2)cn1.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is UUWQJNPLXCLVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3S/c1-13-3-5(2-10-13)11-7(14)8-12-6(4-17-8)9(15)16/h2-4H,1H3,(H,11,14)(H,15,16).
What are the key properties of 2-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid?
2-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 252.25 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116696698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).