1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)sulfanylethanone

C19H24FN3OS — CID 56724052

IUPAC1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
SMILESCc1cc(C)n(CC2CCN(C(=O)CSc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C19H24FN3OS/c1-14-11-15(2)23(21-14)12-16-7-9-22(10-8-16)19(24)13-25-18-5-3-17(20)4-6-18/h3-6,11,16H,7-10,12-13H2,1-2H3
InChIKeySCEGAOBTRMKMTL-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.67
Rot. Bonds5

About 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)sulfanylethanone

1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)sulfanylethanone (PubChem CID 56724052) has the molecular formula C19H24FN3OS and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
PubChem CID56724052
Molecular FormulaC19H24FN3OS
Molecular Weight361.49 g/mol
Exact Mass361.16
IUPAC Name1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
SMILESCc1cc(C)n(CC2CCN(C(=O)CSc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C19H24FN3OS/c1-14-11-15(2)23(21-14)12-16-7-9-22(10-8-16)19(24)13-25-18-5-3-17(20)4-6-18/h3-6,11,16H,7-10,12-13H2,1-2H3
InChIKeySCEGAOBTRMKMTL-UHFFFAOYSA-N
XLogP3.67
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 90495178
2-(4-fluorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 54878308
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 90494958
4-[(3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine
CID 90495604
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 90494955
cyclobutyl-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 56724065
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethyl-N-propan-2-ylpiperidine-1-carboxamide
CID 86792716
ethyl 2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate
CID 52906720
2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
CID 71800950
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 90495002
(E)-1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 90495032
2-(4-fluorophenyl)sulfanyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 22054661

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)sulfanylethanone?
The IUPAC name of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)sulfanylethanone (CID 56724052) is 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)sulfanylethanone?
The canonical SMILES for 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)sulfanylethanone is Cc1cc(C)n(CC2CCN(C(=O)CSc3ccc(F)cc3)CC2)n1.
What is the InChIKey of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)sulfanylethanone?
The InChIKey is SCEGAOBTRMKMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3OS/c1-14-11-15(2)23(21-14)12-16-7-9-22(10-8-16)19(24)13-25-18-5-3-17(20)4-6-18/h3-6,11,16H,7-10,12-13H2,1-2H3.
What are the key properties of 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)sulfanylethanone?
1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)sulfanylethanone has a molecular weight of 361.49 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)sulfanylethanone is sourced from PubChem (CID 56724052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).