4-[5-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazol-3-yl]benzonitrile

C20H18N4O — CID 71656531

IUPAC4-[5-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc([C@H]4CNCCO4)cc3)[nH]n2)cc1
InChIInChI=1S/C20H18N4O/c21-12-14-1-3-15(4-2-14)18-11-19(24-23-18)16-5-7-17(8-6-16)20-13-22-9-10-25-20/h1-8,11,20,22H,9-10,13H2,(H,23,24)/t20-/m1/s1
InChIKeyRPYBQUMSBKHUKM-HXUWFJFHSA-N
MW330.39 g/mol
LogP3.28
Rot. Bonds3

About 4-[5-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazol-3-yl]benzonitrile

4-[5-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazol-3-yl]benzonitrile (PubChem CID 71656531) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-[5-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazol-3-yl]benzonitrile
PubChem CID71656531
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name4-[5-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc([C@H]4CNCCO4)cc3)[nH]n2)cc1
InChIInChI=1S/C20H18N4O/c21-12-14-1-3-15(4-2-14)18-11-19(24-23-18)16-5-7-17(8-6-16)20-13-22-9-10-25-20/h1-8,11,20,22H,9-10,13H2,(H,23,24)/t20-/m1/s1
InChIKeyRPYBQUMSBKHUKM-HXUWFJFHSA-N
XLogP3.28
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[5-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazol-3-yl]benzonitrile (CID 71656531) is 4-[5-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazol-3-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc([C@H]4CNCCO4)cc3)[nH]n2)cc1.
What is the InChIKey of 4-[5-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazol-3-yl]benzonitrile?
The InChIKey is RPYBQUMSBKHUKM-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H18N4O/c21-12-14-1-3-15(4-2-14)18-11-19(24-23-18)16-5-7-17(8-6-16)20-13-22-9-10-25-20/h1-8,11,20,22H,9-10,13H2,(H,23,24)/t20-/m1/s1.
What are the key properties of 4-[5-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazol-3-yl]benzonitrile?
4-[5-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazol-3-yl]benzonitrile has a molecular weight of 330.39 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 71656531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).