4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile

C17H20N4O2S — CID 167753688

IUPAC4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile
SMILESCc1cnn(C2CCN(S(=O)(=O)Cc3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C17H20N4O2S/c1-14-11-19-21(12-14)17-6-8-20(9-7-17)24(22,23)13-16-4-2-15(10-18)3-5-16/h2-5,11-12,17H,6-9,13H2,1H3
InChIKeyRZZYMLBGEYOVAC-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.23
Rot. Bonds4

About 4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile

4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile (PubChem CID 167753688) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile
PubChem CID167753688
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile
SMILESCc1cnn(C2CCN(S(=O)(=O)Cc3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C17H20N4O2S/c1-14-11-19-21(12-14)17-6-8-20(9-7-17)24(22,23)13-16-4-2-15(10-18)3-5-16/h2-5,11-12,17H,6-9,13H2,1H3
InChIKeyRZZYMLBGEYOVAC-UHFFFAOYSA-N
XLogP2.23
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile (CID 167753688) is 4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile is Cc1cnn(C2CCN(S(=O)(=O)Cc3ccc(C#N)cc3)CC2)c1.
What is the InChIKey of 4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile?
The InChIKey is RZZYMLBGEYOVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-14-11-19-21(12-14)17-6-8-20(9-7-17)24(22,23)13-16-4-2-15(10-18)3-5-16/h2-5,11-12,17H,6-9,13H2,1H3.
What are the key properties of 4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile?
4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile has a molecular weight of 344.44 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylpyrazol-1-yl)piperidin-1-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 167753688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).