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

C22H22N4O2S — CID 71839615

IUPAC4-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile
SMILESCc1cccc(-c2cc(C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)[nH]n2)c1
InChIInChI=1S/C22H22N4O2S/c1-16-3-2-4-19(13-16)22-14-21(24-25-22)18-9-11-26(12-10-18)29(27,28)20-7-5-17(15-23)6-8-20/h2-8,13-14,18H,9-12H2,1H3,(H,24,25)
InChIKeyZVOAACXHJJCJHI-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.83
Rot. Bonds4

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

4-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 71839615) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID71839615
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name4-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile
SMILESCc1cccc(-c2cc(C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)[nH]n2)c1
InChIInChI=1S/C22H22N4O2S/c1-16-3-2-4-19(13-16)22-14-21(24-25-22)18-9-11-26(12-10-18)29(27,28)20-7-5-17(15-23)6-8-20/h2-8,13-14,18H,9-12H2,1H3,(H,24,25)
InChIKeyZVOAACXHJJCJHI-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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile (CID 71839615) is 4-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile is Cc1cccc(-c2cc(C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)[nH]n2)c1.
What is the InChIKey of 4-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is ZVOAACXHJJCJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-16-3-2-4-19(13-16)22-14-21(24-25-22)18-9-11-26(12-10-18)29(27,28)20-7-5-17(15-23)6-8-20/h2-8,13-14,18H,9-12H2,1H3,(H,24,25).
What are the key properties of 4-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile?
4-[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 4-[4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 71839615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).