2-[3-(4-octadecoxyphenyl)pyrazol-1-yl]pyridine

C32H47N3O — CID 86228404

IUPAC2-[3-(4-octadecoxyphenyl)pyrazol-1-yl]pyridine
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(-c2ccn(-c3ccccn3)n2)cc1
InChIInChI=1S/C32H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-36-30-23-21-29(22-24-30)31-25-27-35(34-31)32-20-17-18-26-33-32/h17-18,20-27H,2-16,19,28H2,1H3
InChIKeyABLZBMKJIISLJP-UHFFFAOYSA-N
MW489.75 g/mol
LogP9.57
Rot. Bonds20

About 2-[3-(4-octadecoxyphenyl)pyrazol-1-yl]pyridine

2-[3-(4-octadecoxyphenyl)pyrazol-1-yl]pyridine (PubChem CID 86228404) has the molecular formula C32H47N3O and a molecular weight of 489.75 g/mol. Its IUPAC name is 2-[3-(4-octadecoxyphenyl)pyrazol-1-yl]pyridine.

Molecular Properties

Compound Name2-[3-(4-octadecoxyphenyl)pyrazol-1-yl]pyridine
PubChem CID86228404
Molecular FormulaC32H47N3O
Molecular Weight489.75 g/mol
Exact Mass489.37
IUPAC Name2-[3-(4-octadecoxyphenyl)pyrazol-1-yl]pyridine
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(-c2ccn(-c3ccccn3)n2)cc1
InChIInChI=1S/C32H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-36-30-23-21-29(22-24-30)31-25-27-35(34-31)32-20-17-18-26-33-32/h17-18,20-27H,2-16,19,28H2,1H3
InChIKeyABLZBMKJIISLJP-UHFFFAOYSA-N
XLogP9.57
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.75
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-decoxyphenyl)pyrazol-1-yl]pyridine
CID 86228398
4-(4-octadecoxyphenyl)-2,6-dipyridin-2-ylpyridine
CID 101424880
4-(4-dodecoxyphenyl)-2,6-dipyridin-2-ylpyridine
CID 15434011
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
4-[4-[4-(4-pentoxyphenyl)triazol-1-yl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 162651464
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-pentoxy-4-phenylbenzene
CID 7021155
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-octadecoxyphenyl)pyrazol-1-yl]pyridine?
The IUPAC name of 2-[3-(4-octadecoxyphenyl)pyrazol-1-yl]pyridine (CID 86228404) is 2-[3-(4-octadecoxyphenyl)pyrazol-1-yl]pyridine.
What is the SMILES notation for 2-[3-(4-octadecoxyphenyl)pyrazol-1-yl]pyridine?
The canonical SMILES for 2-[3-(4-octadecoxyphenyl)pyrazol-1-yl]pyridine is CCCCCCCCCCCCCCCCCCOc1ccc(-c2ccn(-c3ccccn3)n2)cc1.
What is the InChIKey of 2-[3-(4-octadecoxyphenyl)pyrazol-1-yl]pyridine?
The InChIKey is ABLZBMKJIISLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-36-30-23-21-29(22-24-30)31-25-27-35(34-31)32-20-17-18-26-33-32/h17-18,20-27H,2-16,19,28H2,1H3.
What are the key properties of 2-[3-(4-octadecoxyphenyl)pyrazol-1-yl]pyridine?
2-[3-(4-octadecoxyphenyl)pyrazol-1-yl]pyridine has a molecular weight of 489.75 g/mol, XLogP of 9.57, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-octadecoxyphenyl)pyrazol-1-yl]pyridine is sourced from PubChem (CID 86228404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).