4-[[2-(4-chlorophenyl)-7-(ethoxymethyl)-2,4,6,7-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile;ethane;formaldehyde

C26H33ClN4O2 — CID 144910064

IUPAC4-[[2-(4-chlorophenyl)-7-(ethoxymethyl)-2,4,6,7-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile;ethane;formaldehyde
SMILESC=O.CC.CCOCC1CN(Cc2ccc(C#N)cc2)CC2=CC(c3ccc(Cl)cc3)NN21
InChIInChI=1S/C23H25ClN4O.C2H6.CH2O/c1-2-29-16-22-15-27(13-18-5-3-17(12-25)4-6-18)14-21-11-23(26-28(21)22)19-7-9-20(24)10-8-19;2*1-2/h3-11,22-23,26H,2,13-16H2,1H3;1-2H3;1H2
InChIKeyNNJIIXAGXMZBLZ-UHFFFAOYSA-N
MW469.03 g/mol
LogP4.72
Rot. Bonds6

About 4-[[2-(4-chlorophenyl)-7-(ethoxymethyl)-2,4,6,7-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile;ethane;formaldehyde

4-[[2-(4-chlorophenyl)-7-(ethoxymethyl)-2,4,6,7-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile;ethane;formaldehyde (PubChem CID 144910064) has the molecular formula C26H33ClN4O2 and a molecular weight of 469.03 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-7-(ethoxymethyl)-2,4,6,7-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile;ethane;formaldehyde.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-7-(ethoxymethyl)-2,4,6,7-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile;ethane;formaldehyde
PubChem CID144910064
Molecular FormulaC26H33ClN4O2
Molecular Weight469.03 g/mol
Exact Mass468.23
IUPAC Name4-[[2-(4-chlorophenyl)-7-(ethoxymethyl)-2,4,6,7-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile;ethane;formaldehyde
SMILESC=O.CC.CCOCC1CN(Cc2ccc(C#N)cc2)CC2=CC(c3ccc(Cl)cc3)NN21
InChIInChI=1S/C23H25ClN4O.C2H6.CH2O/c1-2-29-16-22-15-27(13-18-5-3-17(12-25)4-6-18)14-21-11-23(26-28(21)22)19-7-9-20(24)10-8-19;2*1-2/h3-11,22-23,26H,2,13-16H2,1H3;1-2H3;1H2
InChIKeyNNJIIXAGXMZBLZ-UHFFFAOYSA-N
XLogP4.72
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[2-(4-chlorophenyl)-7-(ethoxymethyl)-2,4,6,7-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile;ethane;formaldehyde with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-7-(ethoxymethyl)-2,4,6,7-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile;ethane;formaldehyde?
The IUPAC name of 4-[[2-(4-chlorophenyl)-7-(ethoxymethyl)-2,4,6,7-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile;ethane;formaldehyde (CID 144910064) is 4-[[2-(4-chlorophenyl)-7-(ethoxymethyl)-2,4,6,7-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile;ethane;formaldehyde.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-7-(ethoxymethyl)-2,4,6,7-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile;ethane;formaldehyde?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-7-(ethoxymethyl)-2,4,6,7-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile;ethane;formaldehyde is C=O.CC.CCOCC1CN(Cc2ccc(C#N)cc2)CC2=CC(c3ccc(Cl)cc3)NN21.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-7-(ethoxymethyl)-2,4,6,7-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile;ethane;formaldehyde?
The InChIKey is NNJIIXAGXMZBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O.C2H6.CH2O/c1-2-29-16-22-15-27(13-18-5-3-17(12-25)4-6-18)14-21-11-23(26-28(21)22)19-7-9-20(24)10-8-19;2*1-2/h3-11,22-23,26H,2,13-16H2,1H3;1-2H3;1H2.
What are the key properties of 4-[[2-(4-chlorophenyl)-7-(ethoxymethyl)-2,4,6,7-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile;ethane;formaldehyde?
4-[[2-(4-chlorophenyl)-7-(ethoxymethyl)-2,4,6,7-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile;ethane;formaldehyde has a molecular weight of 469.03 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)-7-(ethoxymethyl)-2,4,6,7-tetrahydro-1H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]benzonitrile;ethane;formaldehyde is sourced from PubChem (CID 144910064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).