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

C22H18N6 — CID 66559643

IUPAC3-methyl-4-[2-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methylamino]-4-pyridinyl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(NCc2cc(-c3ccccn3)n[nH]2)c1
InChIInChI=1S/C22H18N6/c1-15-10-16(13-23)5-6-19(15)17-7-9-25-22(11-17)26-14-18-12-21(28-27-18)20-4-2-3-8-24-20/h2-12H,14H2,1H3,(H,25,26)(H,27,28)
InChIKeyOLMXTAAQPGWESS-UHFFFAOYSA-N
MW366.43 g/mol
LogP4.33
Rot. Bonds5

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

3-methyl-4-[2-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methylamino]-4-pyridinyl]benzonitrile (PubChem CID 66559643) has the molecular formula C22H18N6 and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-methyl-4-[2-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methylamino]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[2-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methylamino]-4-pyridinyl]benzonitrile
PubChem CID66559643
Molecular FormulaC22H18N6
Molecular Weight366.43 g/mol
Exact Mass366.16
IUPAC Name3-methyl-4-[2-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methylamino]-4-pyridinyl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(NCc2cc(-c3ccccn3)n[nH]2)c1
InChIInChI=1S/C22H18N6/c1-15-10-16(13-23)5-6-19(15)17-7-9-25-22(11-17)26-14-18-12-21(28-27-18)20-4-2-3-8-24-20/h2-12H,14H2,1H3,(H,25,26)(H,27,28)
InChIKeyOLMXTAAQPGWESS-UHFFFAOYSA-N
XLogP4.33
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methylamino]-4-pyridinyl]benzonitrile?
The IUPAC name of 3-methyl-4-[2-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methylamino]-4-pyridinyl]benzonitrile (CID 66559643) is 3-methyl-4-[2-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methylamino]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[2-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methylamino]-4-pyridinyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[2-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methylamino]-4-pyridinyl]benzonitrile is Cc1cc(C#N)ccc1-c1ccnc(NCc2cc(-c3ccccn3)n[nH]2)c1.
What is the InChIKey of 3-methyl-4-[2-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methylamino]-4-pyridinyl]benzonitrile?
The InChIKey is OLMXTAAQPGWESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6/c1-15-10-16(13-23)5-6-19(15)17-7-9-25-22(11-17)26-14-18-12-21(28-27-18)20-4-2-3-8-24-20/h2-12H,14H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-methyl-4-[2-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methylamino]-4-pyridinyl]benzonitrile?
3-methyl-4-[2-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methylamino]-4-pyridinyl]benzonitrile has a molecular weight of 366.43 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-[(3-pyridin-2-yl-1H-pyrazol-5-yl)methylamino]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 66559643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).