6-acetyl-2-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-3-carbonitrile

C20H18N4O — CID 129045198

IUPAC6-acetyl-2-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-3-carbonitrile
SMILESCC(=O)c1cc(Cc2ccc(-c3ccn(C)n3)cc2)c(C#N)c(C)n1
InChIInChI=1S/C20H18N4O/c1-13-18(12-21)17(11-20(22-13)14(2)25)10-15-4-6-16(7-5-15)19-8-9-24(3)23-19/h4-9,11H,10H2,1-3H3
InChIKeyPNZUWUBEYIIZOS-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.46
Rot. Bonds4

About 6-acetyl-2-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-3-carbonitrile

6-acetyl-2-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-3-carbonitrile (PubChem CID 129045198) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 6-acetyl-2-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-acetyl-2-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-3-carbonitrile
PubChem CID129045198
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name6-acetyl-2-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-3-carbonitrile
SMILESCC(=O)c1cc(Cc2ccc(-c3ccn(C)n3)cc2)c(C#N)c(C)n1
InChIInChI=1S/C20H18N4O/c1-13-18(12-21)17(11-20(22-13)14(2)25)10-15-4-6-16(7-5-15)19-8-9-24(3)23-19/h4-9,11H,10H2,1-3H3
InChIKeyPNZUWUBEYIIZOS-UHFFFAOYSA-N
XLogP3.46
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-acetyl-2-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-3-carbonitrile (CID 129045198) is 6-acetyl-2-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-acetyl-2-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-acetyl-2-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-3-carbonitrile is CC(=O)c1cc(Cc2ccc(-c3ccn(C)n3)cc2)c(C#N)c(C)n1.
What is the InChIKey of 6-acetyl-2-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-3-carbonitrile?
The InChIKey is PNZUWUBEYIIZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-13-18(12-21)17(11-20(22-13)14(2)25)10-15-4-6-16(7-5-15)19-8-9-24(3)23-19/h4-9,11H,10H2,1-3H3.
What are the key properties of 6-acetyl-2-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-3-carbonitrile?
6-acetyl-2-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-3-carbonitrile has a molecular weight of 330.39 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129045198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).