2-[(1H-pyrazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid

C10H11N5O3S — CID 66379783

IUPAC2-[(1H-pyrazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCc1cn[nH]c1)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C10H11N5O3S/c16-9(17)7-5-19-8(15-7)4-12-10(18)11-1-6-2-13-14-3-6/h2-3,5H,1,4H2,(H,13,14)(H,16,17)(H2,11,12,18)
InChIKeyATQAAIONSOPTFO-UHFFFAOYSA-N
MW281.30 g/mol
LogP0.56
Rot. Bonds5

About 2-[(1H-pyrazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid

2-[(1H-pyrazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66379783) has the molecular formula C10H11N5O3S and a molecular weight of 281.30 g/mol. Its IUPAC name is 2-[(1H-pyrazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1H-pyrazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66379783
Molecular FormulaC10H11N5O3S
Molecular Weight281.30 g/mol
Exact Mass281.06
IUPAC Name2-[(1H-pyrazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCc1cn[nH]c1)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C10H11N5O3S/c16-9(17)7-5-19-8(15-7)4-12-10(18)11-1-6-2-13-14-3-6/h2-3,5H,1,4H2,(H,13,14)(H,16,17)(H2,11,12,18)
InChIKeyATQAAIONSOPTFO-UHFFFAOYSA-N
XLogP0.56
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1H-pyrazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1H-pyrazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 66379783) is 2-[(1H-pyrazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1H-pyrazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1H-pyrazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid is O=C(NCc1cn[nH]c1)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(1H-pyrazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ATQAAIONSOPTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O3S/c16-9(17)7-5-19-8(15-7)4-12-10(18)11-1-6-2-13-14-3-6/h2-3,5H,1,4H2,(H,13,14)(H,16,17)(H2,11,12,18).
What are the key properties of 2-[(1H-pyrazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(1H-pyrazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 281.30 g/mol, XLogP of 0.56, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1H-pyrazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66379783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).