3-[3,5-diethyl-1-[3-(oxan-2-yloxy)propyl]pyrazol-4-yl]oxy-5-isocyanobenzonitrile

C23H28N4O3 — CID 21055132

IUPAC3-[3,5-diethyl-1-[3-(oxan-2-yloxy)propyl]pyrazol-4-yl]oxy-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(Oc2c(CC)nn(CCCOC3CCCCO3)c2CC)c1
InChIInChI=1S/C23H28N4O3/c1-4-20-23(30-19-14-17(16-24)13-18(15-19)25-3)21(5-2)27(26-20)10-8-12-29-22-9-6-7-11-28-22/h13-15,22H,4-12H2,1-2H3
InChIKeyVOOJWBPCIVMIFG-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.16
Rot. Bonds9

About 3-[3,5-diethyl-1-[3-(oxan-2-yloxy)propyl]pyrazol-4-yl]oxy-5-isocyanobenzonitrile

3-[3,5-diethyl-1-[3-(oxan-2-yloxy)propyl]pyrazol-4-yl]oxy-5-isocyanobenzonitrile (PubChem CID 21055132) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-[3,5-diethyl-1-[3-(oxan-2-yloxy)propyl]pyrazol-4-yl]oxy-5-isocyanobenzonitrile.

Molecular Properties

Compound Name3-[3,5-diethyl-1-[3-(oxan-2-yloxy)propyl]pyrazol-4-yl]oxy-5-isocyanobenzonitrile
PubChem CID21055132
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name3-[3,5-diethyl-1-[3-(oxan-2-yloxy)propyl]pyrazol-4-yl]oxy-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(Oc2c(CC)nn(CCCOC3CCCCO3)c2CC)c1
InChIInChI=1S/C23H28N4O3/c1-4-20-23(30-19-14-17(16-24)13-18(15-19)25-3)21(5-2)27(26-20)10-8-12-29-22-9-6-7-11-28-22/h13-15,22H,4-12H2,1-2H3
InChIKeyVOOJWBPCIVMIFG-UHFFFAOYSA-N
XLogP5.16
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-diethyl-1-[3-(oxan-2-yloxy)propyl]pyrazol-4-yl]oxy-5-isocyanobenzonitrile?
The IUPAC name of 3-[3,5-diethyl-1-[3-(oxan-2-yloxy)propyl]pyrazol-4-yl]oxy-5-isocyanobenzonitrile (CID 21055132) is 3-[3,5-diethyl-1-[3-(oxan-2-yloxy)propyl]pyrazol-4-yl]oxy-5-isocyanobenzonitrile.
What is the SMILES notation for 3-[3,5-diethyl-1-[3-(oxan-2-yloxy)propyl]pyrazol-4-yl]oxy-5-isocyanobenzonitrile?
The canonical SMILES for 3-[3,5-diethyl-1-[3-(oxan-2-yloxy)propyl]pyrazol-4-yl]oxy-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(Oc2c(CC)nn(CCCOC3CCCCO3)c2CC)c1.
What is the InChIKey of 3-[3,5-diethyl-1-[3-(oxan-2-yloxy)propyl]pyrazol-4-yl]oxy-5-isocyanobenzonitrile?
The InChIKey is VOOJWBPCIVMIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-4-20-23(30-19-14-17(16-24)13-18(15-19)25-3)21(5-2)27(26-20)10-8-12-29-22-9-6-7-11-28-22/h13-15,22H,4-12H2,1-2H3.
What are the key properties of 3-[3,5-diethyl-1-[3-(oxan-2-yloxy)propyl]pyrazol-4-yl]oxy-5-isocyanobenzonitrile?
3-[3,5-diethyl-1-[3-(oxan-2-yloxy)propyl]pyrazol-4-yl]oxy-5-isocyanobenzonitrile has a molecular weight of 408.50 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-diethyl-1-[3-(oxan-2-yloxy)propyl]pyrazol-4-yl]oxy-5-isocyanobenzonitrile is sourced from PubChem (CID 21055132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).