5-(3,4-dimethylpyrazol-1-yl)-2-octoxybenzonitrile

C20H27N3O — CID 174917443

IUPAC5-(3,4-dimethylpyrazol-1-yl)-2-octoxybenzonitrile
SMILESCCCCCCCCOc1ccc(-n2cc(C)c(C)n2)cc1C#N
InChIInChI=1S/C20H27N3O/c1-4-5-6-7-8-9-12-24-20-11-10-19(13-18(20)14-21)23-15-16(2)17(3)22-23/h10-11,13,15H,4-9,12H2,1-3H3
InChIKeyKAUXKZPMUPDOIH-UHFFFAOYSA-N
MW325.46 g/mol
LogP5.10
Rot. Bonds9

About 5-(3,4-dimethylpyrazol-1-yl)-2-octoxybenzonitrile

5-(3,4-dimethylpyrazol-1-yl)-2-octoxybenzonitrile (PubChem CID 174917443) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 5-(3,4-dimethylpyrazol-1-yl)-2-octoxybenzonitrile.

Molecular Properties

Compound Name5-(3,4-dimethylpyrazol-1-yl)-2-octoxybenzonitrile
PubChem CID174917443
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name5-(3,4-dimethylpyrazol-1-yl)-2-octoxybenzonitrile
SMILESCCCCCCCCOc1ccc(-n2cc(C)c(C)n2)cc1C#N
InChIInChI=1S/C20H27N3O/c1-4-5-6-7-8-9-12-24-20-11-10-19(13-18(20)14-21)23-15-16(2)17(3)22-23/h10-11,13,15H,4-9,12H2,1-3H3
InChIKeyKAUXKZPMUPDOIH-UHFFFAOYSA-N
XLogP5.10
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.46
LogP ≤ 55.10
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

4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile
CID 102440643
2-(2,5-dihexoxyphenyl)benzene-1,4-dicarbonitrile
CID 102327271
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
4-chloro-2-pentoxybenzonitrile
CID 63094612
2-bromo-4-hexoxybenzonitrile
CID 107276962
2-chloro-4-decoxybenzonitrile
CID 102724082
4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
CID 86054718
1,5-dihexoxynaphthalene-2,6-dicarbonitrile
CID 10667387
5-[(E)-11-(4-cyanophenoxy)undec-1-enyl]-2-octoxybenzonitrile
CID 134420906
4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile
CID 122400688
(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate
CID 20571554
ethyl 2-(3-cyano-4-pentoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 85469746

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylpyrazol-1-yl)-2-octoxybenzonitrile?
The IUPAC name of 5-(3,4-dimethylpyrazol-1-yl)-2-octoxybenzonitrile (CID 174917443) is 5-(3,4-dimethylpyrazol-1-yl)-2-octoxybenzonitrile.
What is the SMILES notation for 5-(3,4-dimethylpyrazol-1-yl)-2-octoxybenzonitrile?
The canonical SMILES for 5-(3,4-dimethylpyrazol-1-yl)-2-octoxybenzonitrile is CCCCCCCCOc1ccc(-n2cc(C)c(C)n2)cc1C#N.
What is the InChIKey of 5-(3,4-dimethylpyrazol-1-yl)-2-octoxybenzonitrile?
The InChIKey is KAUXKZPMUPDOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-4-5-6-7-8-9-12-24-20-11-10-19(13-18(20)14-21)23-15-16(2)17(3)22-23/h10-11,13,15H,4-9,12H2,1-3H3.
What are the key properties of 5-(3,4-dimethylpyrazol-1-yl)-2-octoxybenzonitrile?
5-(3,4-dimethylpyrazol-1-yl)-2-octoxybenzonitrile has a molecular weight of 325.46 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylpyrazol-1-yl)-2-octoxybenzonitrile is sourced from PubChem (CID 174917443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).