3-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile

C22H22N4O2S — CID 71839616

IUPAC3-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile
SMILESCc1cccc(-c2cc(C3CCN(S(=O)(=O)c4cccc(C#N)c4)CC3)[nH]n2)c1
InChIInChI=1S/C22H22N4O2S/c1-16-4-2-6-19(12-16)22-14-21(24-25-22)18-8-10-26(11-9-18)29(27,28)20-7-3-5-17(13-20)15-23/h2-7,12-14,18H,8-11H2,1H3,(H,24,25)
InChIKeyZKYHNZRUVOLGOZ-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.83
Rot. Bonds4

About 3-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile

3-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 71839616) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID71839616
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name3-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile
SMILESCc1cccc(-c2cc(C3CCN(S(=O)(=O)c4cccc(C#N)c4)CC3)[nH]n2)c1
InChIInChI=1S/C22H22N4O2S/c1-16-4-2-6-19(12-16)22-14-21(24-25-22)18-8-10-26(11-9-18)29(27,28)20-7-3-5-17(13-20)15-23/h2-7,12-14,18H,8-11H2,1H3,(H,24,25)
InChIKeyZKYHNZRUVOLGOZ-UHFFFAOYSA-N
XLogP3.83
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-cyano-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
CID 166490675
4-(3-naphthalen-1-yl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 1482150
4-(5-(5-(cyclohexylmethyl)-1H-pyrazol-3-yl)-2-methylphenylsulfonyl)morpholine
CID 44591350
N-(3,5-dimethylphenyl)-2-methyl-5-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 50792315
2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 16277330
2-(2,6-Difluorophenyl)-2-(1-((3,5-dimethyl-1H-pyrazol-4-yl) sulfonyl)piperidin-4-ylidene)acetonitrile
CID 86580541
N-[2-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethyl]benzenesulfonamide
CID 72121237
4-({4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}sulfonyl)benzonitrile
CID 71839615
US11352339, Example 13
CID 130454490
1-cyclohexyl-4-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]sulfonylpiperazine
CID 20947406
1-(benzenesulfonyl)-4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
CID 53165426
N,N-dimethyl-3-(3-phenyl-1H-pyrazol-5-yl)piperidine-1-sulfonamide
CID 53185293

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile (CID 71839616) is 3-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile is Cc1cccc(-c2cc(C3CCN(S(=O)(=O)c4cccc(C#N)c4)CC3)[nH]n2)c1.
What is the InChIKey of 3-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is ZKYHNZRUVOLGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-16-4-2-6-19(12-16)22-14-21(24-25-22)18-8-10-26(11-9-18)29(27,28)20-7-3-5-17(13-20)15-23/h2-7,12-14,18H,8-11H2,1H3,(H,24,25).
What are the key properties of 3-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile?
3-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 406.51 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 71839616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).