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

C9H13N3O3S — CID 104569715

IUPAC2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCn1cc(CNC(=O)CSCC(=O)O)cn1
InChIInChI=1S/C9H13N3O3S/c1-12-4-7(3-11-12)2-10-8(13)5-16-6-9(14)15/h3-4H,2,5-6H2,1H3,(H,10,13)(H,14,15)
InChIKeyVFNSKPMUGLJXIH-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.15
Rot. Bonds6

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

2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569715) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569715
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCn1cc(CNC(=O)CSCC(=O)O)cn1
InChIInChI=1S/C9H13N3O3S/c1-12-4-7(3-11-12)2-10-8(13)5-16-6-9(14)15/h3-4H,2,5-6H2,1H3,(H,10,13)(H,14,15)
InChIKeyVFNSKPMUGLJXIH-UHFFFAOYSA-N
XLogP-0.15
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethoxy]acetic acid
CID 61350617
2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid
CID 82820912
2-[2-[[2-(1-methylpyrazol-4-yl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid
CID 120551387
2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
CID 61349459
5-bromo-N-[(1-methylpyrazol-4-yl)methyl]pentanamide
CID 107909826
2,2-dimethyl-4-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 65301891
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19474553
3-amino-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
CID 64895759
2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
CID 103498022
2-methyl-2-[methyl-[(1-methylpyrazol-4-yl)methylcarbamoyl]amino]propanoic acid
CID 62820296
7-amino-N-[(1-methylpyrazol-4-yl)methyl]heptanamide;hydrochloride
CID 119750177
4-methyl-2-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 170168595

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid (CID 104569715) is 2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid is Cn1cc(CNC(=O)CSCC(=O)O)cn1.
What is the InChIKey of 2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is VFNSKPMUGLJXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-12-4-7(3-11-12)2-10-8(13)5-16-6-9(14)15/h3-4H,2,5-6H2,1H3,(H,10,13)(H,14,15).
What are the key properties of 2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 243.29 g/mol, XLogP of -0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).