2-[2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid

C12H17N3O3S — CID 104569374

IUPAC2-[2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCn1ncc2c1CCCC2NC(=O)CSCC(=O)O
InChIInChI=1S/C12H17N3O3S/c1-15-10-4-2-3-9(8(10)5-13-15)14-11(16)6-19-7-12(17)18/h5,9H,2-4,6-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyQXCHZXYVHWWMEP-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.73
Rot. Bonds5

About 2-[2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569374) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569374
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-[2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCn1ncc2c1CCCC2NC(=O)CSCC(=O)O
InChIInChI=1S/C12H17N3O3S/c1-15-10-4-2-3-9(8(10)5-13-15)14-11(16)6-19-7-12(17)18/h5,9H,2-4,6-7H2,1H3,(H,14,16)(H,17,18)
InChIKeyQXCHZXYVHWWMEP-UHFFFAOYSA-N
XLogP0.73
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-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

3-amino-3-methyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)butanamide
CID 64683649
2-cyano-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)acetamide
CID 110470107
2-cyclopentyloxy-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)acetamide
CID 71939980
4-(methylamino)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)butanamide
CID 54925355
N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)cyclopropanecarboxamide
CID 42958313
6-amino-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)hexanamide
CID 43712066
N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-2-piperidin-4-ylacetamide;hydrochloride
CID 119730410
2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975163
N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119730423
2-(3,4-dimethoxyphenyl)-N-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetamide
CID 94080097
(E)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)but-2-enamide
CID 110470220
2-amino-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)butanamide
CID 43712088

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid (CID 104569374) is 2-[2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid is Cn1ncc2c1CCCC2NC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is QXCHZXYVHWWMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-15-10-4-2-3-9(8(10)5-13-15)14-11(16)6-19-7-12(17)18/h5,9H,2-4,6-7H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 283.35 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).