1-ethylsulfanyl-3-(1-methylpyrazol-4-yl)propan-2-one

C9H14N2OS — CID 65130546

IUPAC1-ethylsulfanyl-3-(1-methylpyrazol-4-yl)propan-2-one
SMILESCCSCC(=O)Cc1cnn(C)c1
InChIInChI=1S/C9H14N2OS/c1-3-13-7-9(12)4-8-5-10-11(2)6-8/h5-6H,3-4,7H2,1-2H3
InChIKeyMLSAQOVXOWJNSY-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.28
Rot. Bonds5

About 1-ethylsulfanyl-3-(1-methylpyrazol-4-yl)propan-2-one

1-ethylsulfanyl-3-(1-methylpyrazol-4-yl)propan-2-one (PubChem CID 65130546) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 1-ethylsulfanyl-3-(1-methylpyrazol-4-yl)propan-2-one.

Molecular Properties

Compound Name1-ethylsulfanyl-3-(1-methylpyrazol-4-yl)propan-2-one
PubChem CID65130546
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name1-ethylsulfanyl-3-(1-methylpyrazol-4-yl)propan-2-one
SMILESCCSCC(=O)Cc1cnn(C)c1
InChIInChI=1S/C9H14N2OS/c1-3-13-7-9(12)4-8-5-10-11(2)6-8/h5-6H,3-4,7H2,1-2H3
InChIKeyMLSAQOVXOWJNSY-UHFFFAOYSA-N
XLogP1.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-(1-methylpyrazol-4-yl)pentan-2-one
CID 116555966
1-(tert-butylamino)-3-(1-methylpyrazol-4-yl)propan-2-one
CID 116588939
1-(cyclopropylmethylamino)-3-(1-methylpyrazol-4-yl)propan-2-one
CID 116557707
1-(1-methylpyrazol-4-yl)-3-piperidin-4-yloxypropan-2-one
CID 116571131
2-(1-methylpyrazol-4-yl)-N-propan-2-ylacetamide
CID 130716283
1-(1-methoxycyclobutyl)-3-(1-methylpyrazol-4-yl)propan-2-one
CID 103558759
N,N-di(butan-2-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 86795405
2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid
CID 82820912
5-(2-aminoethyl)-1-(1-methylpyrazol-4-yl)octan-2-one
CID 116582922
4-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-2-one
CID 116614716
2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid
CID 91254257
1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one
CID 62691716

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-3-(1-methylpyrazol-4-yl)propan-2-one?
The IUPAC name of 1-ethylsulfanyl-3-(1-methylpyrazol-4-yl)propan-2-one (CID 65130546) is 1-ethylsulfanyl-3-(1-methylpyrazol-4-yl)propan-2-one.
What is the SMILES notation for 1-ethylsulfanyl-3-(1-methylpyrazol-4-yl)propan-2-one?
The canonical SMILES for 1-ethylsulfanyl-3-(1-methylpyrazol-4-yl)propan-2-one is CCSCC(=O)Cc1cnn(C)c1.
What is the InChIKey of 1-ethylsulfanyl-3-(1-methylpyrazol-4-yl)propan-2-one?
The InChIKey is MLSAQOVXOWJNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-3-13-7-9(12)4-8-5-10-11(2)6-8/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 1-ethylsulfanyl-3-(1-methylpyrazol-4-yl)propan-2-one?
1-ethylsulfanyl-3-(1-methylpyrazol-4-yl)propan-2-one has a molecular weight of 198.29 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-3-(1-methylpyrazol-4-yl)propan-2-one is sourced from PubChem (CID 65130546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).