3-[2-(dimethylamino)ethoxy]-5-[5-ethyl-3-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]oxybenzonitrile

C24H34N4O4 — CID 71211537

IUPAC3-[2-(dimethylamino)ethoxy]-5-[5-ethyl-3-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]oxybenzonitrile
SMILESCCc1c(Oc2cc(C#N)cc(OCCN(C)C)c2)c(C)nn1CCOC1CCCCO1
InChIInChI=1S/C24H34N4O4/c1-5-22-24(18(2)26-28(22)10-13-31-23-8-6-7-11-30-23)32-21-15-19(17-25)14-20(16-21)29-12-9-27(3)4/h14-16,23H,5-13H2,1-4H3
InChIKeyPKXSJPHVVCEKMS-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.90
Rot. Bonds11

About 3-[2-(dimethylamino)ethoxy]-5-[5-ethyl-3-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]oxybenzonitrile

3-[2-(dimethylamino)ethoxy]-5-[5-ethyl-3-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]oxybenzonitrile (PubChem CID 71211537) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethoxy]-5-[5-ethyl-3-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethoxy]-5-[5-ethyl-3-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]oxybenzonitrile
PubChem CID71211537
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Name3-[2-(dimethylamino)ethoxy]-5-[5-ethyl-3-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]oxybenzonitrile
SMILESCCc1c(Oc2cc(C#N)cc(OCCN(C)C)c2)c(C)nn1CCOC1CCCCO1
InChIInChI=1S/C24H34N4O4/c1-5-22-24(18(2)26-28(22)10-13-31-23-8-6-7-11-30-23)32-21-15-19(17-25)14-20(16-21)29-12-9-27(3)4/h14-16,23H,5-13H2,1-4H3
InChIKeyPKXSJPHVVCEKMS-UHFFFAOYSA-N
XLogP3.90
TPSA81.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3,5-diethyl-1-[3-(oxan-2-yloxy)propyl]pyrazol-4-yl]oxy-5-isocyanobenzonitrile
CID 21055132
ethyl 3-(4-cyanophenyl)-1-[2-(oxan-2-yloxy)ethyl]pyrazole-5-carboxylate
CID 58610218
3-bromo-5-[1-(oxan-2-yloxy)butan-2-yloxy]benzonitrile
CID 68711342
1-[2-[(2R)-oxan-2-yl]oxyethyl]imidazole-4,5-dicarbonitrile
CID 99838739
ethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate
CID 59984579
2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile
CID 177043004
5-ethyl-7-[2-(oxan-2-yloxy)ethyl]pyrrolo[2,3-d]pyrimidine
CID 123399905
1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 59984584
2-[4-[2-(dimethylamino)ethoxy]anilino]-8-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidin-7-one
CID 10276758
2-[4-[(Z)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 15094499
2-[4-[(E)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 15094498
4-chloro-6-methylsulfanyl-1-[2-(oxan-2-yloxy)ethyl]pyrazolo[5,4-d]pyrimidine
CID 72720923

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethoxy]-5-[5-ethyl-3-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]oxybenzonitrile?
The IUPAC name of 3-[2-(dimethylamino)ethoxy]-5-[5-ethyl-3-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]oxybenzonitrile (CID 71211537) is 3-[2-(dimethylamino)ethoxy]-5-[5-ethyl-3-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-[2-(dimethylamino)ethoxy]-5-[5-ethyl-3-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]oxybenzonitrile?
The canonical SMILES for 3-[2-(dimethylamino)ethoxy]-5-[5-ethyl-3-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]oxybenzonitrile is CCc1c(Oc2cc(C#N)cc(OCCN(C)C)c2)c(C)nn1CCOC1CCCCO1.
What is the InChIKey of 3-[2-(dimethylamino)ethoxy]-5-[5-ethyl-3-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]oxybenzonitrile?
The InChIKey is PKXSJPHVVCEKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-5-22-24(18(2)26-28(22)10-13-31-23-8-6-7-11-30-23)32-21-15-19(17-25)14-20(16-21)29-12-9-27(3)4/h14-16,23H,5-13H2,1-4H3.
What are the key properties of 3-[2-(dimethylamino)ethoxy]-5-[5-ethyl-3-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]oxybenzonitrile?
3-[2-(dimethylamino)ethoxy]-5-[5-ethyl-3-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]oxybenzonitrile has a molecular weight of 442.56 g/mol, XLogP of 3.90, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethoxy]-5-[5-ethyl-3-methyl-1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]oxybenzonitrile is sourced from PubChem (CID 71211537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).