[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone

C20H27N3O4S — CID 90590219

IUPAC[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
SMILESCOc1ccccc1-c1cc(C(=O)N2CCC(S(=O)(=O)CC(C)C)CC2)[nH]n1
InChIInChI=1S/C20H27N3O4S/c1-14(2)13-28(25,26)15-8-10-23(11-9-15)20(24)18-12-17(21-22-18)16-6-4-5-7-19(16)27-3/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,21,22)
InChIKeyJMZZFFIRTDVVKQ-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.76
Rot. Bonds6

About [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone

[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone (PubChem CID 90590219) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
PubChem CID90590219
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
SMILESCOc1ccccc1-c1cc(C(=O)N2CCC(S(=O)(=O)CC(C)C)CC2)[nH]n1
InChIInChI=1S/C20H27N3O4S/c1-14(2)13-28(25,26)15-8-10-23(11-9-15)20(24)18-12-17(21-22-18)16-6-4-5-7-19(16)27-3/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,21,22)
InChIKeyJMZZFFIRTDVVKQ-UHFFFAOYSA-N
XLogP2.76
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632819
[4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 90590184
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-methoxypyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121161428
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 29029295
4-cyclopentyl-5-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 121115004
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 90591551
(2-methoxy-3-pyridinyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90590146
[4-(2-methylpropylsulfonyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 90589965
4-[1-[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628763
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 126440128
(2-fluorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90589973
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[(2S)-2-(trifluoromethyl)morpholin-4-yl]methanone
CID 95468822

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone?
The IUPAC name of [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone (CID 90590219) is [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone is COc1ccccc1-c1cc(C(=O)N2CCC(S(=O)(=O)CC(C)C)CC2)[nH]n1.
What is the InChIKey of [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone?
The InChIKey is JMZZFFIRTDVVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-14(2)13-28(25,26)15-8-10-23(11-9-15)20(24)18-12-17(21-22-18)16-6-4-5-7-19(16)27-3/h4-7,12,14-15H,8-11,13H2,1-3H3,(H,21,22).
What are the key properties of [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone?
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone has a molecular weight of 405.52 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone is sourced from PubChem (CID 90590219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).