2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-pyrazol-4-ylmethyl)acetamide

C10H15N3O3S2 — CID 54897068

IUPAC2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-pyrazol-4-ylmethyl)acetamide
SMILESO=C(CSC1CCS(=O)(=O)C1)NCc1cn[nH]c1
InChIInChI=1S/C10H15N3O3S2/c14-10(11-3-8-4-12-13-5-8)6-17-9-1-2-18(15,16)7-9/h4-5,9H,1-3,6-7H2,(H,11,14)(H,12,13)
InChIKeyBNYFLKCISZYVHE-UHFFFAOYSA-N
MW289.38 g/mol
LogP-0.05
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-pyrazol-4-ylmethyl)acetamide

2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-pyrazol-4-ylmethyl)acetamide (PubChem CID 54897068) has the molecular formula C10H15N3O3S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-pyrazol-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-pyrazol-4-ylmethyl)acetamide
PubChem CID54897068
Molecular FormulaC10H15N3O3S2
Molecular Weight289.38 g/mol
Exact Mass289.06
IUPAC Name2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-pyrazol-4-ylmethyl)acetamide
SMILESO=C(CSC1CCS(=O)(=O)C1)NCc1cn[nH]c1
InChIInChI=1S/C10H15N3O3S2/c14-10(11-3-8-4-12-13-5-8)6-17-9-1-2-18(15,16)7-9/h4-5,9H,1-3,6-7H2,(H,11,14)(H,12,13)
InChIKeyBNYFLKCISZYVHE-UHFFFAOYSA-N
XLogP-0.05
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-oxo-1-(1H-pyrazol-4-ylmethyl)pyrrolidine-3-sulfonyl fluoride
CID 168715036
N-(1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide
CID 43533019
N-(1,1-dioxothian-4-yl)-1H-pyrazole-4-carboxamide
CID 43615577
N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-pyrazole-4-carboxamide
CID 43649066
N-(1,1-dioxothiolan-3-yl)-N-ethyl-1H-pyrazole-4-carboxamide
CID 54877017
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide
CID 54877405
2-(1,1-dioxothiolan-3-yl)-N-(1H-pyrazol-4-ylmethyl)acetamide
CID 54893819
2-amino-4-methylsulfonyl-N-(1H-pyrazol-4-ylmethyl)butanamide
CID 54897255
3-(2-oxo-1,3-thiazolidin-3-yl)-N-(1H-pyrazol-4-ylmethyl)propanamide
CID 60735784
2-(4-oxo-1,3-thiazolidin-3-yl)-N-(1H-pyrazol-4-ylmethyl)acetamide
CID 60735960
N-(3-methyl-1,1-dioxothiolan-3-yl)-1H-pyrazole-4-carboxamide
CID 60787151
N-(2-methylsulfonylethyl)-1H-pyrazole-4-carboxamide
CID 60920389

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-pyrazol-4-ylmethyl)acetamide?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-pyrazol-4-ylmethyl)acetamide (CID 54897068) is 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-pyrazol-4-ylmethyl)acetamide.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-pyrazol-4-ylmethyl)acetamide?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-pyrazol-4-ylmethyl)acetamide is O=C(CSC1CCS(=O)(=O)C1)NCc1cn[nH]c1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-pyrazol-4-ylmethyl)acetamide?
The InChIKey is BNYFLKCISZYVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S2/c14-10(11-3-8-4-12-13-5-8)6-17-9-1-2-18(15,16)7-9/h4-5,9H,1-3,6-7H2,(H,11,14)(H,12,13).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-pyrazol-4-ylmethyl)acetamide?
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-pyrazol-4-ylmethyl)acetamide has a molecular weight of 289.38 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-pyrazol-4-ylmethyl)acetamide is sourced from PubChem (CID 54897068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).