3-[4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-3-phenylpyrazol-1-yl]propanenitrile

C23H26N4O2 — CID 9114098

IUPAC3-[4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-3-phenylpyrazol-1-yl]propanenitrile
SMILESCCOc1ccc(OCCNCc2cn(CCC#N)nc2-c2ccccc2)cc1
InChIInChI=1S/C23H26N4O2/c1-2-28-21-9-11-22(12-10-21)29-16-14-25-17-20-18-27(15-6-13-24)26-23(20)19-7-4-3-5-8-19/h3-5,7-12,18,25H,2,6,14-17H2,1H3
InChIKeyFRHZADOJOOLCOA-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.03
Rot. Bonds11

About 3-[4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-3-phenylpyrazol-1-yl]propanenitrile

3-[4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-3-phenylpyrazol-1-yl]propanenitrile (PubChem CID 9114098) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-[4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-3-phenylpyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-3-phenylpyrazol-1-yl]propanenitrile
PubChem CID9114098
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name3-[4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-3-phenylpyrazol-1-yl]propanenitrile
SMILESCCOc1ccc(OCCNCc2cn(CCC#N)nc2-c2ccccc2)cc1
InChIInChI=1S/C23H26N4O2/c1-2-28-21-9-11-22(12-10-21)29-16-14-25-17-20-18-27(15-6-13-24)26-23(20)19-7-4-3-5-8-19/h3-5,7-12,18,25H,2,6,14-17H2,1H3
InChIKeyFRHZADOJOOLCOA-UHFFFAOYSA-N
XLogP4.03
TPSA72.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.03
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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Related Compounds

2-[[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122127612
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-phenoxyethanamine
CID 112549164
2-[3-(4-ethoxyphenyl)-1-methylpyrazol-4-yl]acetonitrile
CID 39097031
3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]pyrazol-1-yl]propanenitrile
CID 9466950
3-[4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 75386438
3-[3-phenyl-4-[[4-(2-pyrrolidin-1-ium-1-ylethyl)piperazine-1,4-diium-1-yl]methyl]pyrazol-1-yl]propanenitrile
CID 9466949
1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid
CID 2333905
2-(4-chlorophenoxy)-N-[(Z)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]acetamide
CID 9358676
2-[1-(2-fluoroethyl)-3-phenylpyrazol-4-yl]acetonitrile
CID 121213709
[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methyl-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)azanium
CID 9114157
3-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 9069321
4-(3-phenoxypropylamino)butanenitrile
CID 60696999

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-3-phenylpyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-3-phenylpyrazol-1-yl]propanenitrile (CID 9114098) is 3-[4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-3-phenylpyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-3-phenylpyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-3-phenylpyrazol-1-yl]propanenitrile is CCOc1ccc(OCCNCc2cn(CCC#N)nc2-c2ccccc2)cc1.
What is the InChIKey of 3-[4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-3-phenylpyrazol-1-yl]propanenitrile?
The InChIKey is FRHZADOJOOLCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-2-28-21-9-11-22(12-10-21)29-16-14-25-17-20-18-27(15-6-13-24)26-23(20)19-7-4-3-5-8-19/h3-5,7-12,18,25H,2,6,14-17H2,1H3.
What are the key properties of 3-[4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-3-phenylpyrazol-1-yl]propanenitrile?
3-[4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-3-phenylpyrazol-1-yl]propanenitrile has a molecular weight of 390.49 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-3-phenylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 9114098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).