2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-thiomorpholin-4-ylethanone

C11H15F2N3OS — CID 753141

IUPAC2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-thiomorpholin-4-ylethanone
SMILESCc1cc(C(F)F)nn1CC(=O)N1CCSCC1
InChIInChI=1S/C11H15F2N3OS/c1-8-6-9(11(12)13)14-16(8)7-10(17)15-2-4-18-5-3-15/h6,11H,2-5,7H2,1H3
InChIKeyILBMCVMIAUSTNM-UHFFFAOYSA-N
MW275.32 g/mol
LogP1.70
Rot. Bonds3

About 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-thiomorpholin-4-ylethanone

2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-thiomorpholin-4-ylethanone (PubChem CID 753141) has the molecular formula C11H15F2N3OS and a molecular weight of 275.32 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-thiomorpholin-4-ylethanone
PubChem CID753141
Molecular FormulaC11H15F2N3OS
Molecular Weight275.32 g/mol
Exact Mass275.09
IUPAC Name2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-thiomorpholin-4-ylethanone
SMILESCc1cc(C(F)F)nn1CC(=O)N1CCSCC1
InChIInChI=1S/C11H15F2N3OS/c1-8-6-9(11(12)13)14-16(8)7-10(17)15-2-4-18-5-3-15/h6,11H,2-5,7H2,1H3
InChIKeyILBMCVMIAUSTNM-UHFFFAOYSA-N
XLogP1.70
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-propylacetamide
CID 1923948
4-{[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}thiomorpholine
CID 659687
1-[2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl]-4-piperidinecarbothioamide
CID 58078897
2-(5-Methyl-3-trifluoromethyl-pyrazol-1-yl)-1-morpholin-4-yl-ethanone
CID 673378
5-methyl-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3-(trifluoromethyl)-1H-pyrazole
CID 813457
1-(2-Methylpiperidyl)-2-[5-methyl-3-(trifluoromethyl)pyrazolyl]ethan-1-one
CID 649724
N-cyclohexyl-N-methyl-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 749632
2-[5-Methyl-3-(trifluoromethyl)pyrazolyl]-1-piperidylethan-1-one
CID 2256952
N-butyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 1877172
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)acetamide
CID 19518080
N-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]-3-sulfanylpropanamide
CID 177680690
2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-(methylsulfonyl)piperazin-1-yl)ethanone
CID 45505384

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-thiomorpholin-4-ylethanone?
The IUPAC name of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-thiomorpholin-4-ylethanone (CID 753141) is 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-thiomorpholin-4-ylethanone.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-thiomorpholin-4-ylethanone?
The canonical SMILES for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-thiomorpholin-4-ylethanone is Cc1cc(C(F)F)nn1CC(=O)N1CCSCC1.
What is the InChIKey of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-thiomorpholin-4-ylethanone?
The InChIKey is ILBMCVMIAUSTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3OS/c1-8-6-9(11(12)13)14-16(8)7-10(17)15-2-4-18-5-3-15/h6,11H,2-5,7H2,1H3.
What are the key properties of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-thiomorpholin-4-ylethanone?
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-thiomorpholin-4-ylethanone has a molecular weight of 275.32 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-thiomorpholin-4-ylethanone is sourced from PubChem (CID 753141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).