methyl 2-[4-[[2-(thian-4-yl)acetyl]amino]pyrazol-1-yl]acetate

C13H19N3O3S — CID 80709747

IUPACmethyl 2-[4-[[2-(thian-4-yl)acetyl]amino]pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(NC(=O)CC2CCSCC2)cn1
InChIInChI=1S/C13H19N3O3S/c1-19-13(18)9-16-8-11(7-14-16)15-12(17)6-10-2-4-20-5-3-10/h7-8,10H,2-6,9H2,1H3,(H,15,17)
InChIKeyGEQCHFZEWRNGSS-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.53
Rot. Bonds5

About methyl 2-[4-[[2-(thian-4-yl)acetyl]amino]pyrazol-1-yl]acetate

methyl 2-[4-[[2-(thian-4-yl)acetyl]amino]pyrazol-1-yl]acetate (PubChem CID 80709747) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 2-[4-[[2-(thian-4-yl)acetyl]amino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-(thian-4-yl)acetyl]amino]pyrazol-1-yl]acetate
PubChem CID80709747
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Namemethyl 2-[4-[[2-(thian-4-yl)acetyl]amino]pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(NC(=O)CC2CCSCC2)cn1
InChIInChI=1S/C13H19N3O3S/c1-19-13(18)9-16-8-11(7-14-16)15-12(17)6-10-2-4-20-5-3-10/h7-8,10H,2-6,9H2,1H3,(H,15,17)
InChIKeyGEQCHFZEWRNGSS-UHFFFAOYSA-N
XLogP1.53
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-(cyclobutanecarbonylamino)pyrazol-1-yl]acetate
CID 47291837
methyl 2-[4-(3-methylsulfanylpropanoylamino)pyrazol-1-yl]acetate
CID 54904175
2-(1-acetylpiperidin-4-yl)-N-(1-ethylpyrazol-4-yl)acetamide
CID 92631853
methyl 2-[4-[[(2S)-oxolane-2-carbonyl]amino]pyrazol-1-yl]acetate
CID 93440590
2-(azetidin-3-yl)-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]acetamide
CID 64609936
methyl 2-[4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]pyrazol-1-yl]acetate
CID 47292002
methyl 2-[[2-(thian-4-yl)acetyl]amino]acetate
CID 80708805
methyl 2-[4-(3-pyrazol-1-ylpropanoylamino)pyrazol-1-yl]acetate
CID 61017975
N-(3,5-dimethylphenyl)-2-(thian-4-yl)acetamide
CID 110857463
N-methyl-2-[4-(thian-4-ylamino)pyrazol-1-yl]acetamide
CID 54866384
methyl 2-[4-(1,4-dioxane-2-carbonylamino)pyrazol-1-yl]acetate
CID 47291922
methyl 2-[4-(methanesulfonamido)pyrazol-1-yl]acetate
CID 61018002

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-(thian-4-yl)acetyl]amino]pyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[2-(thian-4-yl)acetyl]amino]pyrazol-1-yl]acetate (CID 80709747) is methyl 2-[4-[[2-(thian-4-yl)acetyl]amino]pyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[2-(thian-4-yl)acetyl]amino]pyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[2-(thian-4-yl)acetyl]amino]pyrazol-1-yl]acetate is COC(=O)Cn1cc(NC(=O)CC2CCSCC2)cn1.
What is the InChIKey of methyl 2-[4-[[2-(thian-4-yl)acetyl]amino]pyrazol-1-yl]acetate?
The InChIKey is GEQCHFZEWRNGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-19-13(18)9-16-8-11(7-14-16)15-12(17)6-10-2-4-20-5-3-10/h7-8,10H,2-6,9H2,1H3,(H,15,17).
What are the key properties of methyl 2-[4-[[2-(thian-4-yl)acetyl]amino]pyrazol-1-yl]acetate?
methyl 2-[4-[[2-(thian-4-yl)acetyl]amino]pyrazol-1-yl]acetate has a molecular weight of 297.38 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-(thian-4-yl)acetyl]amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 80709747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).