4-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]benzonitrile

C22H20N4O3 — CID 139388341

IUPAC4-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]benzonitrile
SMILESCc1c([C@@H](O)CNCc2cnn(-c3ccc(C#N)cc3)c2)ccc2c1COC2=O
InChIInChI=1S/C22H20N4O3/c1-14-18(6-7-19-20(14)13-29-22(19)28)21(27)11-24-9-16-10-25-26(12-16)17-4-2-15(8-23)3-5-17/h2-7,10,12,21,24,27H,9,11,13H2,1H3/t21-/m0/s1
InChIKeyCSIVVUFGCDTXEL-NRFANRHFSA-N
MW388.43 g/mol
LogP2.55
Rot. Bonds6

About 4-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]benzonitrile

4-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]benzonitrile (PubChem CID 139388341) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]benzonitrile
PubChem CID139388341
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name4-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]benzonitrile
SMILESCc1c([C@@H](O)CNCc2cnn(-c3ccc(C#N)cc3)c2)ccc2c1COC2=O
InChIInChI=1S/C22H20N4O3/c1-14-18(6-7-19-20(14)13-29-22(19)28)21(27)11-24-9-16-10-25-26(12-16)17-4-2-15(8-23)3-5-17/h2-7,10,12,21,24,27H,9,11,13H2,1H3/t21-/m0/s1
InChIKeyCSIVVUFGCDTXEL-NRFANRHFSA-N
XLogP2.55
TPSA100.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]benzonitrile (CID 139388341) is 4-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]benzonitrile is Cc1c([C@@H](O)CNCc2cnn(-c3ccc(C#N)cc3)c2)ccc2c1COC2=O.
What is the InChIKey of 4-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]benzonitrile?
The InChIKey is CSIVVUFGCDTXEL-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-14-18(6-7-19-20(14)13-29-22(19)28)21(27)11-24-9-16-10-25-26(12-16)17-4-2-15(8-23)3-5-17/h2-7,10,12,21,24,27H,9,11,13H2,1H3/t21-/m0/s1.
What are the key properties of 4-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]benzonitrile?
4-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]benzonitrile has a molecular weight of 388.43 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 139388341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).