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

C20H18N4O — CID 71656527

IUPAC3-[5-(4-morpholin-2-ylphenyl)-1H-pyrazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc(C4CNCCO4)cc3)[nH]n2)c1
InChIInChI=1S/C20H18N4O/c21-12-14-2-1-3-17(10-14)19-11-18(23-24-19)15-4-6-16(7-5-15)20-13-22-8-9-25-20/h1-7,10-11,20,22H,8-9,13H2,(H,23,24)
InChIKeyHGHZKVBTLCTGCC-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.28
Rot. Bonds3

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

3-[5-(4-morpholin-2-ylphenyl)-1H-pyrazol-3-yl]benzonitrile (PubChem CID 71656527) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-[5-(4-morpholin-2-ylphenyl)-1H-pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(4-morpholin-2-ylphenyl)-1H-pyrazol-3-yl]benzonitrile
PubChem CID71656527
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name3-[5-(4-morpholin-2-ylphenyl)-1H-pyrazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc(C4CNCCO4)cc3)[nH]n2)c1
InChIInChI=1S/C20H18N4O/c21-12-14-2-1-3-17(10-14)19-11-18(23-24-19)15-4-6-16(7-5-15)20-13-22-8-9-25-20/h1-7,10-11,20,22H,8-9,13H2,(H,23,24)
InChIKeyHGHZKVBTLCTGCC-UHFFFAOYSA-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 3-[5-(4-morpholin-2-ylphenyl)-1H-pyrazol-3-yl]benzonitrile?
The IUPAC name of 3-[5-(4-morpholin-2-ylphenyl)-1H-pyrazol-3-yl]benzonitrile (CID 71656527) is 3-[5-(4-morpholin-2-ylphenyl)-1H-pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-(4-morpholin-2-ylphenyl)-1H-pyrazol-3-yl]benzonitrile?
The canonical SMILES for 3-[5-(4-morpholin-2-ylphenyl)-1H-pyrazol-3-yl]benzonitrile is N#Cc1cccc(-c2cc(-c3ccc(C4CNCCO4)cc3)[nH]n2)c1.
What is the InChIKey of 3-[5-(4-morpholin-2-ylphenyl)-1H-pyrazol-3-yl]benzonitrile?
The InChIKey is HGHZKVBTLCTGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c21-12-14-2-1-3-17(10-14)19-11-18(23-24-19)15-4-6-16(7-5-15)20-13-22-8-9-25-20/h1-7,10-11,20,22H,8-9,13H2,(H,23,24).
What are the key properties of 3-[5-(4-morpholin-2-ylphenyl)-1H-pyrazol-3-yl]benzonitrile?
3-[5-(4-morpholin-2-ylphenyl)-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 3-[5-(4-morpholin-2-ylphenyl)-1H-pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 71656527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).