2-[3-[3-[4-(4-methoxy-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]phenyl]-2-methylpropanenitrile

C26H24N4O — CID 166921655

IUPAC2-[3-[3-[4-(4-methoxy-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]phenyl]-2-methylpropanenitrile
SMILESCOc1ccncc1-c1cnn(-c2cc(-c3cccc(C(C)(C)C#N)c3)ccc2C)c1
InChIInChI=1S/C26H24N4O/c1-18-8-9-20(19-6-5-7-22(12-19)26(2,3)17-27)13-24(18)30-16-21(14-29-30)23-15-28-11-10-25(23)31-4/h5-16H,1-4H3
InChIKeyQFFSZDNJIPPLJM-UHFFFAOYSA-N
MW408.51 g/mol
LogP5.72
Rot. Bonds5

About 2-[3-[3-[4-(4-methoxy-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]phenyl]-2-methylpropanenitrile

2-[3-[3-[4-(4-methoxy-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]phenyl]-2-methylpropanenitrile (PubChem CID 166921655) has the molecular formula C26H24N4O and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-[3-[3-[4-(4-methoxy-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-[3-[4-(4-methoxy-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]phenyl]-2-methylpropanenitrile
PubChem CID166921655
Molecular FormulaC26H24N4O
Molecular Weight408.51 g/mol
Exact Mass408.20
IUPAC Name2-[3-[3-[4-(4-methoxy-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]phenyl]-2-methylpropanenitrile
SMILESCOc1ccncc1-c1cnn(-c2cc(-c3cccc(C(C)(C)C#N)c3)ccc2C)c1
InChIInChI=1S/C26H24N4O/c1-18-8-9-20(19-6-5-7-22(12-19)26(2,3)17-27)13-24(18)30-16-21(14-29-30)23-15-28-11-10-25(23)31-4/h5-16H,1-4H3
InChIKeyQFFSZDNJIPPLJM-UHFFFAOYSA-N
XLogP5.72
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-(4-methoxy-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-[3-[4-(4-methoxy-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]phenyl]-2-methylpropanenitrile (CID 166921655) is 2-[3-[3-[4-(4-methoxy-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-[3-[4-(4-methoxy-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-[3-[4-(4-methoxy-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]phenyl]-2-methylpropanenitrile is COc1ccncc1-c1cnn(-c2cc(-c3cccc(C(C)(C)C#N)c3)ccc2C)c1.
What is the InChIKey of 2-[3-[3-[4-(4-methoxy-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]phenyl]-2-methylpropanenitrile?
The InChIKey is QFFSZDNJIPPLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O/c1-18-8-9-20(19-6-5-7-22(12-19)26(2,3)17-27)13-24(18)30-16-21(14-29-30)23-15-28-11-10-25(23)31-4/h5-16H,1-4H3.
What are the key properties of 2-[3-[3-[4-(4-methoxy-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]phenyl]-2-methylpropanenitrile?
2-[3-[3-[4-(4-methoxy-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]phenyl]-2-methylpropanenitrile has a molecular weight of 408.51 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[4-(4-methoxy-3-pyridinyl)pyrazol-1-yl]-4-methylphenyl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 166921655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).