4-[1-[(3-methylmorpholin-4-yl)methyl]pyrazol-3-yl]benzonitrile

C16H18N4O — CID 56821473

IUPAC4-[1-[(3-methylmorpholin-4-yl)methyl]pyrazol-3-yl]benzonitrile
SMILESCC1COCCN1Cn1ccc(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C16H18N4O/c1-13-11-21-9-8-19(13)12-20-7-6-16(18-20)15-4-2-14(10-17)3-5-15/h2-7,13H,8-9,11-12H2,1H3
InChIKeyZGEKKEHESLCMOK-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.10
Rot. Bonds3

About 4-[1-[(3-methylmorpholin-4-yl)methyl]pyrazol-3-yl]benzonitrile

4-[1-[(3-methylmorpholin-4-yl)methyl]pyrazol-3-yl]benzonitrile (PubChem CID 56821473) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 4-[1-[(3-methylmorpholin-4-yl)methyl]pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(3-methylmorpholin-4-yl)methyl]pyrazol-3-yl]benzonitrile
PubChem CID56821473
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name4-[1-[(3-methylmorpholin-4-yl)methyl]pyrazol-3-yl]benzonitrile
SMILESCC1COCCN1Cn1ccc(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C16H18N4O/c1-13-11-21-9-8-19(13)12-20-7-6-16(18-20)15-4-2-14(10-17)3-5-15/h2-7,13H,8-9,11-12H2,1H3
InChIKeyZGEKKEHESLCMOK-UHFFFAOYSA-N
XLogP2.10
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-methylmorpholin-4-yl)methyl]pyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[1-[(3-methylmorpholin-4-yl)methyl]pyrazol-3-yl]benzonitrile (CID 56821473) is 4-[1-[(3-methylmorpholin-4-yl)methyl]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-[(3-methylmorpholin-4-yl)methyl]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[1-[(3-methylmorpholin-4-yl)methyl]pyrazol-3-yl]benzonitrile is CC1COCCN1Cn1ccc(-c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[1-[(3-methylmorpholin-4-yl)methyl]pyrazol-3-yl]benzonitrile?
The InChIKey is ZGEKKEHESLCMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-13-11-21-9-8-19(13)12-20-7-6-16(18-20)15-4-2-14(10-17)3-5-15/h2-7,13H,8-9,11-12H2,1H3.
What are the key properties of 4-[1-[(3-methylmorpholin-4-yl)methyl]pyrazol-3-yl]benzonitrile?
4-[1-[(3-methylmorpholin-4-yl)methyl]pyrazol-3-yl]benzonitrile has a molecular weight of 282.35 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-methylmorpholin-4-yl)methyl]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 56821473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).