2,2-bis(methoxymethyl)-10-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]decanenitrile

C22H32N4O3 — CID 155658275

IUPAC2,2-bis(methoxymethyl)-10-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]decanenitrile
SMILESCOCC(C#N)(CCCCCCCCOc1ccc(-c2ccn[nH]2)nc1)COC
InChIInChI=1S/C22H32N4O3/c1-27-17-22(16-23,18-28-2)12-7-5-3-4-6-8-14-29-19-9-10-20(24-15-19)21-11-13-25-26-21/h9-11,13,15H,3-8,12,14,17-18H2,1-2H3,(H,25,26)
InChIKeyFEEPIDWBLGRNHM-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.38
Rot. Bonds15

About 2,2-bis(methoxymethyl)-10-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]decanenitrile

2,2-bis(methoxymethyl)-10-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]decanenitrile (PubChem CID 155658275) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2,2-bis(methoxymethyl)-10-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]decanenitrile.

Molecular Properties

Compound Name2,2-bis(methoxymethyl)-10-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]decanenitrile
PubChem CID155658275
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name2,2-bis(methoxymethyl)-10-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]decanenitrile
SMILESCOCC(C#N)(CCCCCCCCOc1ccc(-c2ccn[nH]2)nc1)COC
InChIInChI=1S/C22H32N4O3/c1-27-17-22(16-23,18-28-2)12-7-5-3-4-6-8-14-29-19-9-10-20(24-15-19)21-11-13-25-26-21/h9-11,13,15H,3-8,12,14,17-18H2,1-2H3,(H,25,26)
InChIKeyFEEPIDWBLGRNHM-UHFFFAOYSA-N
XLogP4.38
TPSA93.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2,2-bis(methoxymethyl)-10-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]decanenitrile?
The IUPAC name of 2,2-bis(methoxymethyl)-10-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]decanenitrile (CID 155658275) is 2,2-bis(methoxymethyl)-10-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]decanenitrile.
What is the SMILES notation for 2,2-bis(methoxymethyl)-10-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]decanenitrile?
The canonical SMILES for 2,2-bis(methoxymethyl)-10-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]decanenitrile is COCC(C#N)(CCCCCCCCOc1ccc(-c2ccn[nH]2)nc1)COC.
What is the InChIKey of 2,2-bis(methoxymethyl)-10-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]decanenitrile?
The InChIKey is FEEPIDWBLGRNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-27-17-22(16-23,18-28-2)12-7-5-3-4-6-8-14-29-19-9-10-20(24-15-19)21-11-13-25-26-21/h9-11,13,15H,3-8,12,14,17-18H2,1-2H3,(H,25,26).
What are the key properties of 2,2-bis(methoxymethyl)-10-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]decanenitrile?
2,2-bis(methoxymethyl)-10-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]decanenitrile has a molecular weight of 400.52 g/mol, XLogP of 4.38, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(methoxymethyl)-10-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxy]decanenitrile is sourced from PubChem (CID 155658275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).