1-methoxy-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-one

C8H12N2O2S — CID 107508323

IUPAC1-methoxy-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-one
SMILESCOCC(=O)CSc1cnn(C)c1
InChIInChI=1S/C8H12N2O2S/c1-10-4-8(3-9-10)13-6-7(11)5-12-2/h3-4H,5-6H2,1-2H3
InChIKeyRWDUFWCTVRBJIB-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.73
Rot. Bonds5

About 1-methoxy-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-one

1-methoxy-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-one (PubChem CID 107508323) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 1-methoxy-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-methoxy-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-one
PubChem CID107508323
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name1-methoxy-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-one
SMILESCOCC(=O)CSc1cnn(C)c1
InChIInChI=1S/C8H12N2O2S/c1-10-4-8(3-9-10)13-6-7(11)5-12-2/h3-4H,5-6H2,1-2H3
InChIKeyRWDUFWCTVRBJIB-UHFFFAOYSA-N
XLogP0.73
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-methyl-1H-pyrazol-4-yl)sulfanyl]acetic acid
CID 61384942
Ethyl 2-fluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate
CID 79357152
1,1-Difluoro-1-(1-methylpyrazol-4-yl)sulfanylpropan-2-one
CID 129452429
1-fluoro-3-[(1-methyl-1H-pyrazol-4-yl)sulfanyl]propan-2-ol
CID 165601132
2-(1-Methylpyrazol-4-yl)sulfanylacetaldehyde
CID 61740499
[4-(2-Oxo-propylsulfanyl)-pyrazol-1-yl]acetic acid ethyl ester
CID 71076591
Ethyl 2-(1-methylpyrazol-4-yl)sulfanylacetate
CID 61384800
Ethyl 3-(1-methylpyrazol-4-yl)sulfanylpropanoate
CID 61384821
Methyl 4-(1-methylpyrazol-4-yl)sulfanylbutanoate
CID 61384822
Methyl 3-(1-methylpyrazol-4-yl)sulfanylbutanoate
CID 61384857
Methyl 2-methyl-3-(1-methylpyrazol-4-yl)sulfanylpropanoate
CID 61384867
Methyl 2-(1-methylpyrazol-4-yl)sulfanylacetate
CID 61384953

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-one?
The IUPAC name of 1-methoxy-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-one (CID 107508323) is 1-methoxy-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-one.
What is the SMILES notation for 1-methoxy-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-one?
The canonical SMILES for 1-methoxy-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-one is COCC(=O)CSc1cnn(C)c1.
What is the InChIKey of 1-methoxy-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-one?
The InChIKey is RWDUFWCTVRBJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-10-4-8(3-9-10)13-6-7(11)5-12-2/h3-4H,5-6H2,1-2H3.
What are the key properties of 1-methoxy-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-one?
1-methoxy-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-one has a molecular weight of 200.26 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-one is sourced from PubChem (CID 107508323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).