2-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid

C9H13N3O3S — CID 104569662

IUPAC2-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1[nH]ncc1CNC(=O)CSCC(=O)O
InChIInChI=1S/C9H13N3O3S/c1-6-7(3-11-12-6)2-10-8(13)4-16-5-9(14)15/h3H,2,4-5H2,1H3,(H,10,13)(H,11,12)(H,14,15)
InChIKeyJQXMIMGCMZLGJG-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.15
Rot. Bonds6

About 2-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569662) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569662
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name2-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1[nH]ncc1CNC(=O)CSCC(=O)O
InChIInChI=1S/C9H13N3O3S/c1-6-7(3-11-12-6)2-10-8(13)4-16-5-9(14)15/h3H,2,4-5H2,1H3,(H,10,13)(H,11,12)(H,14,15)
InChIKeyJQXMIMGCMZLGJG-UHFFFAOYSA-N
XLogP0.15
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxobutanoic acid
CID 65302432
3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide
CID 60767372
2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropanoic acid
CID 82821092
2-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
CID 54896845
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-thiophen-2-ylsulfanylacetamide
CID 54896479
2-amino-N-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]acetamide
CID 61021792
2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetic acid
CID 43663721
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-pyridin-3-ylacetamide
CID 62688839
N-ethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetamide
CID 43663761
2,3,4,5,6-pentamethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 61003845
2-methyl-2-[[2-(5-methyl-1H-pyrazol-4-yl)acetyl]amino]propanoic acid
CID 110836972
3-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]propanoic acid
CID 61004286

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid (CID 104569662) is 2-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid is Cc1[nH]ncc1CNC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is JQXMIMGCMZLGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-6-7(3-11-12-6)2-10-8(13)4-16-5-9(14)15/h3H,2,4-5H2,1H3,(H,10,13)(H,11,12)(H,14,15).
What are the key properties of 2-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 243.29 g/mol, XLogP of 0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).