1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2-methylpropylsulfanyl)ethanone

C14H25N3O2S — CID 114640484

IUPAC1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2-methylpropylsulfanyl)ethanone
SMILESCOc1cnn(CCN(C)C)c1C(=O)CSCC(C)C
InChIInChI=1S/C14H25N3O2S/c1-11(2)9-20-10-12(18)14-13(19-5)8-15-17(14)7-6-16(3)4/h8,11H,6-7,9-10H2,1-5H3
InChIKeyTXUOVDJRHLRMKA-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.03
Rot. Bonds9

About 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2-methylpropylsulfanyl)ethanone

1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2-methylpropylsulfanyl)ethanone (PubChem CID 114640484) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2-methylpropylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2-methylpropylsulfanyl)ethanone
PubChem CID114640484
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2-methylpropylsulfanyl)ethanone
SMILESCOc1cnn(CCN(C)C)c1C(=O)CSCC(C)C
InChIInChI=1S/C14H25N3O2S/c1-11(2)9-20-10-12(18)14-13(19-5)8-15-17(14)7-6-16(3)4/h8,11H,6-7,9-10H2,1-5H3
InChIKeyTXUOVDJRHLRMKA-UHFFFAOYSA-N
XLogP2.03
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-methoxyethanone
CID 114639516
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3,4,4-trimethylpentan-1-one
CID 115803152
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3-(propan-2-ylamino)propan-1-one
CID 114668539
2-amino-1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]propan-1-one
CID 114668269
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3-methoxypropan-1-one
CID 114639473
2-amino-1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-4-methylpentan-1-one
CID 114668362
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-methoxy-3-methylbutan-1-one
CID 114642562
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-phenylethanone
CID 114638948
7-bicyclo[4.1.0]heptanyl-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]methanone
CID 115803154
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-N-methyl-2-(2-methylpropylsulfanyl)ethanamine
CID 114653881
2-(dimethylamino)-1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-methylpropan-1-one
CID 114641063
[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-(4-fluorophenyl)methanone
CID 114638833

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2-methylpropylsulfanyl)ethanone?
The IUPAC name of 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2-methylpropylsulfanyl)ethanone (CID 114640484) is 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2-methylpropylsulfanyl)ethanone.
What is the SMILES notation for 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2-methylpropylsulfanyl)ethanone?
The canonical SMILES for 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2-methylpropylsulfanyl)ethanone is COc1cnn(CCN(C)C)c1C(=O)CSCC(C)C.
What is the InChIKey of 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2-methylpropylsulfanyl)ethanone?
The InChIKey is TXUOVDJRHLRMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-11(2)9-20-10-12(18)14-13(19-5)8-15-17(14)7-6-16(3)4/h8,11H,6-7,9-10H2,1-5H3.
What are the key properties of 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2-methylpropylsulfanyl)ethanone?
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2-methylpropylsulfanyl)ethanone has a molecular weight of 299.44 g/mol, XLogP of 2.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2-methylpropylsulfanyl)ethanone is sourced from PubChem (CID 114640484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).