1,4-dithian-2-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone

C12H18N2O2S2 — CID 114641533

IUPAC1,4-dithian-2-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone
SMILESCCCn1ncc(OC)c1C(=O)C1CSCCS1
InChIInChI=1S/C12H18N2O2S2/c1-3-4-14-11(9(16-2)7-13-14)12(15)10-8-17-5-6-18-10/h7,10H,3-6,8H2,1-2H3
InChIKeyUJONXEIOFPFOEG-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.33
Rot. Bonds5

About 1,4-dithian-2-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone

1,4-dithian-2-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone (PubChem CID 114641533) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 1,4-dithian-2-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name1,4-dithian-2-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone
PubChem CID114641533
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name1,4-dithian-2-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone
SMILESCCCn1ncc(OC)c1C(=O)C1CSCCS1
InChIInChI=1S/C12H18N2O2S2/c1-3-4-14-11(9(16-2)7-13-14)12(15)10-8-17-5-6-18-10/h7,10H,3-6,8H2,1-2H3
InChIKeyUJONXEIOFPFOEG-UHFFFAOYSA-N
XLogP2.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclohexyl-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 114639235
(1,1-dioxothiolan-3-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 114641974
(4-methoxy-1-propylpyrazol-5-yl)-(1-methylcyclohexyl)methanone
CID 106829733
(4-methoxy-1-propylpyrazol-5-yl)-(4-propylmorpholin-2-yl)methanone
CID 114641469
(4-methoxy-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone
CID 114641814
1-(1-ethyl-4-methoxypyrazol-5-yl)-2-(thian-4-yl)ethanone
CID 105133121
2-amino-3,3,3-trifluoro-1-(4-methoxy-1-propylpyrazol-5-yl)-2-methylpropan-1-one
CID 114670313
2-(1-aminocyclopentyl)-1-(4-methoxy-1-propylpyrazol-5-yl)ethanone
CID 114669614
1-(4-methoxy-1-propylpyrazol-5-yl)decan-1-one
CID 115810940
cyclopenten-1-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 103448192
(3-chlorothiophen-2-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 115810952
3-amino-1-(4-methoxy-1-propylpyrazol-5-yl)-2-methylpropan-1-one
CID 114668938

Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone?
The IUPAC name of 1,4-dithian-2-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone (CID 114641533) is 1,4-dithian-2-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone.
What is the SMILES notation for 1,4-dithian-2-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone?
The canonical SMILES for 1,4-dithian-2-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone is CCCn1ncc(OC)c1C(=O)C1CSCCS1.
What is the InChIKey of 1,4-dithian-2-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone?
The InChIKey is UJONXEIOFPFOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-3-4-14-11(9(16-2)7-13-14)12(15)10-8-17-5-6-18-10/h7,10H,3-6,8H2,1-2H3.
What are the key properties of 1,4-dithian-2-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone?
1,4-dithian-2-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone has a molecular weight of 286.42 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone is sourced from PubChem (CID 114641533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).