2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone

C17H20FN3OS — CID 56815935

IUPAC2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N1CCSCC1
InChIInChI=1S/C17H20FN3OS/c1-12-16(11-17(22)20-7-9-23-10-8-20)13(2)21(19-12)15-5-3-14(18)4-6-15/h3-6H,7-11H2,1-2H3
InChIKeyRPXHFUHBJAKUHC-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.75
Rot. Bonds3

About 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone

2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone (PubChem CID 56815935) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone
PubChem CID56815935
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N1CCSCC1
InChIInChI=1S/C17H20FN3OS/c1-12-16(11-17(22)20-7-9-23-10-8-20)13(2)21(19-12)15-5-3-14(18)4-6-15/h3-6H,7-11H2,1-2H3
InChIKeyRPXHFUHBJAKUHC-UHFFFAOYSA-N
XLogP2.75
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802531
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 55760214
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119562254
1-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carboxylic acid
CID 119166161
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 111561121
2-[1-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidin-4-yl]acetic acid
CID 119178008
1-[4-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 119519197
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 124589896
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone;hydrochloride
CID 119623848
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55852855
4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 119238965
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 55757476

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone?
The IUPAC name of 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone (CID 56815935) is 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone?
The canonical SMILES for 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone is Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)N1CCSCC1.
What is the InChIKey of 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone?
The InChIKey is RPXHFUHBJAKUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS/c1-12-16(11-17(22)20-7-9-23-10-8-20)13(2)21(19-12)15-5-3-14(18)4-6-15/h3-6H,7-11H2,1-2H3.
What are the key properties of 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone?
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone has a molecular weight of 333.43 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone is sourced from PubChem (CID 56815935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).