4-[4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]benzonitrile

C19H25N5O — CID 51105404

IUPAC4-[4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]benzonitrile
SMILESCOc1c(CNC2CCN(c3ccc(C#N)cc3)CC2)c(C)nn1C
InChIInChI=1S/C19H25N5O/c1-14-18(19(25-3)23(2)22-14)13-21-16-8-10-24(11-9-16)17-6-4-15(12-20)5-7-17/h4-7,16,21H,8-11,13H2,1-3H3
InChIKeyGHLXEEQURHLCGK-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.37
Rot. Bonds5

About 4-[4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]benzonitrile

4-[4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]benzonitrile (PubChem CID 51105404) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]benzonitrile
PubChem CID51105404
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name4-[4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]benzonitrile
SMILESCOc1c(CNC2CCN(c3ccc(C#N)cc3)CC2)c(C)nn1C
InChIInChI=1S/C19H25N5O/c1-14-18(19(25-3)23(2)22-14)13-21-16-8-10-24(11-9-16)17-6-4-15(12-20)5-7-17/h4-7,16,21H,8-11,13H2,1-3H3
InChIKeyGHLXEEQURHLCGK-UHFFFAOYSA-N
XLogP2.37
TPSA66.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]benzonitrile (CID 51105404) is 4-[4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]benzonitrile is COc1c(CNC2CCN(c3ccc(C#N)cc3)CC2)c(C)nn1C.
What is the InChIKey of 4-[4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]benzonitrile?
The InChIKey is GHLXEEQURHLCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c1-14-18(19(25-3)23(2)22-14)13-21-16-8-10-24(11-9-16)17-6-4-15(12-20)5-7-17/h4-7,16,21H,8-11,13H2,1-3H3.
What are the key properties of 4-[4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]benzonitrile?
4-[4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]benzonitrile has a molecular weight of 339.44 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 51105404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).