[2-(difluoromethylsulfonyl)phenyl]-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone

C17H19F2N3O3S — CID 121021020

IUPAC[2-(difluoromethylsulfonyl)phenyl]-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
SMILESCn1ccc(C2CCN(C(=O)c3ccccc3S(=O)(=O)C(F)F)CC2)n1
InChIInChI=1S/C17H19F2N3O3S/c1-21-9-8-14(20-21)12-6-10-22(11-7-12)16(23)13-4-2-3-5-15(13)26(24,25)17(18)19/h2-5,8-9,12,17H,6-7,10-11H2,1H3
InChIKeyGTFKEXVMSOFXMP-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.44
Rot. Bonds4

About [2-(difluoromethylsulfonyl)phenyl]-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone

[2-(difluoromethylsulfonyl)phenyl]-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone (PubChem CID 121021020) has the molecular formula C17H19F2N3O3S and a molecular weight of 383.42 g/mol. Its IUPAC name is [2-(difluoromethylsulfonyl)phenyl]-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(difluoromethylsulfonyl)phenyl]-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
PubChem CID121021020
Molecular FormulaC17H19F2N3O3S
Molecular Weight383.42 g/mol
Exact Mass383.11
IUPAC Name[2-(difluoromethylsulfonyl)phenyl]-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
SMILESCn1ccc(C2CCN(C(=O)c3ccccc3S(=O)(=O)C(F)F)CC2)n1
InChIInChI=1S/C17H19F2N3O3S/c1-21-9-8-14(20-21)12-6-10-22(11-7-12)16(23)13-4-2-3-5-15(13)26(24,25)17(18)19/h2-5,8-9,12,17H,6-7,10-11H2,1H3
InChIKeyGTFKEXVMSOFXMP-UHFFFAOYSA-N
XLogP2.44
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4,4-Difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479293
2-{1-[(3R,6R)-6-Methyl-1-({2-[(trifluoromethyl)sulfanyl]phenyl} carbonyl)piperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314184
N-propan-2-yl-2-[2-[[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]carbamoyl]phenyl]sulfanylacetamide
CID 24979449
3-(4-acetylpiperazin-1-yl)sulfonyl-N'-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]benzohydrazide
CID 24982931
N-ethyl-N-[2-(4-methylphenyl)sulfonylethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide
CID 2819955
[4-(2,4-Difluorophenyl)sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 31425892
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-(trifluoromethylsulfonyl)benzamide
CID 31853284
[2-(methylthio)phenyl]{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3-piperidinyl}methanone
CID 45201586
N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylsulfonylbenzamide
CID 45827706
(3-Methylsulfonylphenyl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 53551175
(2-Ethylsulfonylphenyl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 53551188
(4-Methylsulfonylphenyl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 53551194

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethylsulfonyl)phenyl]-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [2-(difluoromethylsulfonyl)phenyl]-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone (CID 121021020) is [2-(difluoromethylsulfonyl)phenyl]-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [2-(difluoromethylsulfonyl)phenyl]-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [2-(difluoromethylsulfonyl)phenyl]-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone is Cn1ccc(C2CCN(C(=O)c3ccccc3S(=O)(=O)C(F)F)CC2)n1.
What is the InChIKey of [2-(difluoromethylsulfonyl)phenyl]-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is GTFKEXVMSOFXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O3S/c1-21-9-8-14(20-21)12-6-10-22(11-7-12)16(23)13-4-2-3-5-15(13)26(24,25)17(18)19/h2-5,8-9,12,17H,6-7,10-11H2,1H3.
What are the key properties of [2-(difluoromethylsulfonyl)phenyl]-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone?
[2-(difluoromethylsulfonyl)phenyl]-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 383.42 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethylsulfonyl)phenyl]-[4-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 121021020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).