2-[3-[1-(3-methoxypropyl)pyrazol-3-yl]phenyl]-6-methylpyridine-3-carbonitrile

C20H20N4O — CID 29184468

IUPAC2-[3-[1-(3-methoxypropyl)pyrazol-3-yl]phenyl]-6-methylpyridine-3-carbonitrile
SMILESCOCCCn1ccc(-c2cccc(-c3nc(C)ccc3C#N)c2)n1
InChIInChI=1S/C20H20N4O/c1-15-7-8-18(14-21)20(22-15)17-6-3-5-16(13-17)19-9-11-24(23-19)10-4-12-25-2/h3,5-9,11,13H,4,10,12H2,1-2H3
InChIKeyQVNSXMUBGPQVPI-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.83
Rot. Bonds6

About 2-[3-[1-(3-methoxypropyl)pyrazol-3-yl]phenyl]-6-methylpyridine-3-carbonitrile

2-[3-[1-(3-methoxypropyl)pyrazol-3-yl]phenyl]-6-methylpyridine-3-carbonitrile (PubChem CID 29184468) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 2-[3-[1-(3-methoxypropyl)pyrazol-3-yl]phenyl]-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-[1-(3-methoxypropyl)pyrazol-3-yl]phenyl]-6-methylpyridine-3-carbonitrile
PubChem CID29184468
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name2-[3-[1-(3-methoxypropyl)pyrazol-3-yl]phenyl]-6-methylpyridine-3-carbonitrile
SMILESCOCCCn1ccc(-c2cccc(-c3nc(C)ccc3C#N)c2)n1
InChIInChI=1S/C20H20N4O/c1-15-7-8-18(14-21)20(22-15)17-6-3-5-16(13-17)19-9-11-24(23-19)10-4-12-25-2/h3,5-9,11,13H,4,10,12H2,1-2H3
InChIKeyQVNSXMUBGPQVPI-UHFFFAOYSA-N
XLogP3.83
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(3-methoxypropyl)pyrazol-3-yl]phenyl]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[3-[1-(3-methoxypropyl)pyrazol-3-yl]phenyl]-6-methylpyridine-3-carbonitrile (CID 29184468) is 2-[3-[1-(3-methoxypropyl)pyrazol-3-yl]phenyl]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-[1-(3-methoxypropyl)pyrazol-3-yl]phenyl]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[3-[1-(3-methoxypropyl)pyrazol-3-yl]phenyl]-6-methylpyridine-3-carbonitrile is COCCCn1ccc(-c2cccc(-c3nc(C)ccc3C#N)c2)n1.
What is the InChIKey of 2-[3-[1-(3-methoxypropyl)pyrazol-3-yl]phenyl]-6-methylpyridine-3-carbonitrile?
The InChIKey is QVNSXMUBGPQVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-15-7-8-18(14-21)20(22-15)17-6-3-5-16(13-17)19-9-11-24(23-19)10-4-12-25-2/h3,5-9,11,13H,4,10,12H2,1-2H3.
What are the key properties of 2-[3-[1-(3-methoxypropyl)pyrazol-3-yl]phenyl]-6-methylpyridine-3-carbonitrile?
2-[3-[1-(3-methoxypropyl)pyrazol-3-yl]phenyl]-6-methylpyridine-3-carbonitrile has a molecular weight of 332.41 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(3-methoxypropyl)pyrazol-3-yl]phenyl]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 29184468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).