3-methyl-4-[2-[methyl-(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]-4-pyridinyl]benzonitrile

C22H18N6 — CID 68640722

IUPAC3-methyl-4-[2-[methyl-(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]-4-pyridinyl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(N(C)c2cc(-c3ccncc3)[nH]n2)c1
InChIInChI=1S/C22H18N6/c1-15-11-16(14-23)3-4-19(15)18-7-10-25-21(12-18)28(2)22-13-20(26-27-22)17-5-8-24-9-6-17/h3-13H,1-2H3,(H,26,27)
InChIKeyUBTZUSZBHXAIQV-UHFFFAOYSA-N
MW366.43 g/mol
LogP4.48
Rot. Bonds4

About 3-methyl-4-[2-[methyl-(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]-4-pyridinyl]benzonitrile

3-methyl-4-[2-[methyl-(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]-4-pyridinyl]benzonitrile (PubChem CID 68640722) has the molecular formula C22H18N6 and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-methyl-4-[2-[methyl-(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[2-[methyl-(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]-4-pyridinyl]benzonitrile
PubChem CID68640722
Molecular FormulaC22H18N6
Molecular Weight366.43 g/mol
Exact Mass366.16
IUPAC Name3-methyl-4-[2-[methyl-(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]-4-pyridinyl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(N(C)c2cc(-c3ccncc3)[nH]n2)c1
InChIInChI=1S/C22H18N6/c1-15-11-16(14-23)3-4-19(15)18-7-10-25-21(12-18)28(2)22-13-20(26-27-22)17-5-8-24-9-6-17/h3-13H,1-2H3,(H,26,27)
InChIKeyUBTZUSZBHXAIQV-UHFFFAOYSA-N
XLogP4.48
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-[methyl-(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]-4-pyridinyl]benzonitrile?
The IUPAC name of 3-methyl-4-[2-[methyl-(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]-4-pyridinyl]benzonitrile (CID 68640722) is 3-methyl-4-[2-[methyl-(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[2-[methyl-(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]-4-pyridinyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[2-[methyl-(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]-4-pyridinyl]benzonitrile is Cc1cc(C#N)ccc1-c1ccnc(N(C)c2cc(-c3ccncc3)[nH]n2)c1.
What is the InChIKey of 3-methyl-4-[2-[methyl-(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]-4-pyridinyl]benzonitrile?
The InChIKey is UBTZUSZBHXAIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6/c1-15-11-16(14-23)3-4-19(15)18-7-10-25-21(12-18)28(2)22-13-20(26-27-22)17-5-8-24-9-6-17/h3-13H,1-2H3,(H,26,27).
What are the key properties of 3-methyl-4-[2-[methyl-(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]-4-pyridinyl]benzonitrile?
3-methyl-4-[2-[methyl-(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]-4-pyridinyl]benzonitrile has a molecular weight of 366.43 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-[methyl-(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 68640722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).