1-(1-ethyl-4-methoxypyrazol-5-yl)-2-(thian-4-yl)ethanone

C13H20N2O2S — CID 105133121

IUPAC1-(1-ethyl-4-methoxypyrazol-5-yl)-2-(thian-4-yl)ethanone
SMILESCCn1ncc(OC)c1C(=O)CC1CCSCC1
InChIInChI=1S/C13H20N2O2S/c1-3-15-13(12(17-2)9-14-15)11(16)8-10-4-6-18-7-5-10/h9-10H,3-8H2,1-2H3
InChIKeyXKUGZDXJZYJWSX-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.63
Rot. Bonds5

About 1-(1-ethyl-4-methoxypyrazol-5-yl)-2-(thian-4-yl)ethanone

1-(1-ethyl-4-methoxypyrazol-5-yl)-2-(thian-4-yl)ethanone (PubChem CID 105133121) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-(1-ethyl-4-methoxypyrazol-5-yl)-2-(thian-4-yl)ethanone.

Molecular Properties

Compound Name1-(1-ethyl-4-methoxypyrazol-5-yl)-2-(thian-4-yl)ethanone
PubChem CID105133121
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-(1-ethyl-4-methoxypyrazol-5-yl)-2-(thian-4-yl)ethanone
SMILESCCn1ncc(OC)c1C(=O)CC1CCSCC1
InChIInChI=1S/C13H20N2O2S/c1-3-15-13(12(17-2)9-14-15)11(16)8-10-4-6-18-7-5-10/h9-10H,3-8H2,1-2H3
InChIKeyXKUGZDXJZYJWSX-UHFFFAOYSA-N
XLogP2.63
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-aminopiperidin-1-yl)-1-(1-ethyl-4-methoxypyrazol-5-yl)ethanone
CID 114670325
2-(1-aminocyclohexyl)-1-(1-ethyl-4-methoxypyrazol-5-yl)ethanone
CID 114669627
2-amino-1-(1-ethyl-4-methoxypyrazol-5-yl)-2-methylpropan-1-one
CID 114668718
(1-ethyl-4-methoxypyrazol-5-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 105133074
2-(tert-butylamino)-1-(1-ethyl-4-methoxypyrazol-5-yl)ethanone
CID 114670105
1-(1-ethyl-4-methoxypyrazol-5-yl)-2-pyridin-4-ylethanone
CID 114639766
1,4-dithian-2-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 114641533
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(oxolan-3-yl)ethanone
CID 114642300
1-(1-ethyl-4-methoxypyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103214416
1-(4-methoxy-1-methylpyrazol-5-yl)-2-pyrrolidin-3-ylethanone
CID 114669849
3-amino-1-(1-ethyl-4-methoxypyrazol-5-yl)-4,4-dimethylpentan-1-one
CID 114671046
3-amino-1-(1-ethyl-4-methoxypyrazol-5-yl)hexan-1-one
CID 114671018

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-4-methoxypyrazol-5-yl)-2-(thian-4-yl)ethanone?
The IUPAC name of 1-(1-ethyl-4-methoxypyrazol-5-yl)-2-(thian-4-yl)ethanone (CID 105133121) is 1-(1-ethyl-4-methoxypyrazol-5-yl)-2-(thian-4-yl)ethanone.
What is the SMILES notation for 1-(1-ethyl-4-methoxypyrazol-5-yl)-2-(thian-4-yl)ethanone?
The canonical SMILES for 1-(1-ethyl-4-methoxypyrazol-5-yl)-2-(thian-4-yl)ethanone is CCn1ncc(OC)c1C(=O)CC1CCSCC1.
What is the InChIKey of 1-(1-ethyl-4-methoxypyrazol-5-yl)-2-(thian-4-yl)ethanone?
The InChIKey is XKUGZDXJZYJWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-3-15-13(12(17-2)9-14-15)11(16)8-10-4-6-18-7-5-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-(1-ethyl-4-methoxypyrazol-5-yl)-2-(thian-4-yl)ethanone?
1-(1-ethyl-4-methoxypyrazol-5-yl)-2-(thian-4-yl)ethanone has a molecular weight of 268.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-4-methoxypyrazol-5-yl)-2-(thian-4-yl)ethanone is sourced from PubChem (CID 105133121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).