2-[2-[[2-(1-methylpyrazol-4-yl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid

C15H17N3O3S — CID 120551387

IUPAC2-[2-[[2-(1-methylpyrazol-4-yl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCn1cc(-c2ccccc2CNC(=O)CSCC(=O)O)cn1
InChIInChI=1S/C15H17N3O3S/c1-18-8-12(7-17-18)13-5-3-2-4-11(13)6-16-14(19)9-22-10-15(20)21/h2-5,7-8H,6,9-10H2,1H3,(H,16,19)(H,20,21)
InChIKeyKXMIVPDTPNHXST-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.52
Rot. Bonds7

About 2-[2-[[2-(1-methylpyrazol-4-yl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[2-(1-methylpyrazol-4-yl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 120551387) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-[2-[[2-(1-methylpyrazol-4-yl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[2-(1-methylpyrazol-4-yl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID120551387
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name2-[2-[[2-(1-methylpyrazol-4-yl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCn1cc(-c2ccccc2CNC(=O)CSCC(=O)O)cn1
InChIInChI=1S/C15H17N3O3S/c1-18-8-12(7-17-18)13-5-3-2-4-11(13)6-16-14(19)9-22-10-15(20)21/h2-5,7-8H,6,9-10H2,1H3,(H,16,19)(H,20,21)
InChIKeyKXMIVPDTPNHXST-UHFFFAOYSA-N
XLogP1.52
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[2-(1-methylpyrazol-4-yl)phenyl]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-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569715
1-cyclopropyl-N-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]pyrazole-4-carboxamide
CID 138037540
5-methyl-1-[[2-(1-methylpyrazol-4-yl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122123294
2-[ethyl-[3-[[2-(1-methylpyrazol-4-yl)phenyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122008029
2-(1,3-dioxoisoindol-2-yl)-N-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]acetamide
CID 122275349
N-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]-6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carboxamide
CID 138995481
N-[2-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]methylamino]-2-oxoethyl]benzamide
CID 122275351
2-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]sulfanylacetic acid
CID 115580456
1-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]-3-[2-[(2-oxoimidazolidin-1-yl)methyl]phenyl]urea
CID 166211641
1,3-diethyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]guanidine;hydroiodide
CID 86781276
1-[2-(1-methylpyrazol-4-yl)phenyl]-3-phenylurea
CID 5111829
2-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569662

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(1-methylpyrazol-4-yl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[2-(1-methylpyrazol-4-yl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid (CID 120551387) is 2-[2-[[2-(1-methylpyrazol-4-yl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[2-(1-methylpyrazol-4-yl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[2-(1-methylpyrazol-4-yl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid is Cn1cc(-c2ccccc2CNC(=O)CSCC(=O)O)cn1.
What is the InChIKey of 2-[2-[[2-(1-methylpyrazol-4-yl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is KXMIVPDTPNHXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-18-8-12(7-17-18)13-5-3-2-4-11(13)6-16-14(19)9-22-10-15(20)21/h2-5,7-8H,6,9-10H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 2-[2-[[2-(1-methylpyrazol-4-yl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[2-(1-methylpyrazol-4-yl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 319.39 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(1-methylpyrazol-4-yl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 120551387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).