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

C9H8N4O3S — CID 174612739

IUPAC1-[(4-carbamoyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carboxylic acid
SMILESNC(=O)c1csc(Cn2cc(C(=O)O)cn2)n1
InChIInChI=1S/C9H8N4O3S/c10-8(14)6-4-17-7(12-6)3-13-2-5(1-11-13)9(15)16/h1-2,4H,3H2,(H2,10,14)(H,15,16)
InChIKeyQRSJJNABZXFJOH-UHFFFAOYSA-N
MW252.25 g/mol
LogP0.19
Rot. Bonds4

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

1-[(4-carbamoyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carboxylic acid (PubChem CID 174612739) has the molecular formula C9H8N4O3S and a molecular weight of 252.25 g/mol. Its IUPAC name is 1-[(4-carbamoyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-carbamoyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carboxylic acid
PubChem CID174612739
Molecular FormulaC9H8N4O3S
Molecular Weight252.25 g/mol
Exact Mass252.03
IUPAC Name1-[(4-carbamoyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carboxylic acid
SMILESNC(=O)c1csc(Cn2cc(C(=O)O)cn2)n1
InChIInChI=1S/C9H8N4O3S/c10-8(14)6-4-17-7(12-6)3-13-2-5(1-11-13)9(15)16/h1-2,4H,3H2,(H2,10,14)(H,15,16)
InChIKeyQRSJJNABZXFJOH-UHFFFAOYSA-N
XLogP0.19
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-carbamoyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(4-carbamoyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carboxylic acid (CID 174612739) is 1-[(4-carbamoyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-carbamoyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-carbamoyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carboxylic acid is NC(=O)c1csc(Cn2cc(C(=O)O)cn2)n1.
What is the InChIKey of 1-[(4-carbamoyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carboxylic acid?
The InChIKey is QRSJJNABZXFJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3S/c10-8(14)6-4-17-7(12-6)3-13-2-5(1-11-13)9(15)16/h1-2,4H,3H2,(H2,10,14)(H,15,16).
What are the key properties of 1-[(4-carbamoyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carboxylic acid?
1-[(4-carbamoyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carboxylic acid has a molecular weight of 252.25 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-carbamoyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 174612739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).