2-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]sulfanylacetic acid

C8H11N3O3S — CID 2812989

IUPAC2-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCn1nccc1NC(=O)CSCC(=O)O
InChIInChI=1S/C8H11N3O3S/c1-11-6(2-3-9-11)10-7(12)4-15-5-8(13)14/h2-3H,4-5H2,1H3,(H,10,12)(H,13,14)
InChIKeyOVSHWPINBWZROA-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.18
Rot. Bonds5

About 2-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 2812989) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is 2-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID2812989
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name2-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCn1nccc1NC(=O)CSCC(=O)O
InChIInChI=1S/C8H11N3O3S/c1-11-6(2-3-9-11)10-7(12)4-15-5-8(13)14/h2-3H,4-5H2,1H3,(H,10,12)(H,13,14)
InChIKeyOVSHWPINBWZROA-UHFFFAOYSA-N
XLogP0.18
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]sulfanylacetic acid (CID 2812989) is 2-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]sulfanylacetic acid is Cn1nccc1NC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is OVSHWPINBWZROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c1-11-6(2-3-9-11)10-7(12)4-15-5-8(13)14/h2-3H,4-5H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 2-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 229.26 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2812989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).