6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile;ethanol

C25H28N4O2 — CID 90485049

IUPAC6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile;ethanol
SMILESCCO.CCc1ccc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H22N4O.C2H6O/c1-4-16-7-9-17(10-8-16)21-19(13-24)22(25)28-23-20(21)15(3)26-27(23)18-11-5-14(2)6-12-18;1-2-3/h5-12,21H,4,25H2,1-3H3;3H,2H2,1H3
InChIKeyLERLOTKIIRYAIG-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.27
Rot. Bonds3

About 6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile;ethanol

6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile;ethanol (PubChem CID 90485049) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile;ethanol.

Molecular Properties

Compound Name6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile;ethanol
PubChem CID90485049
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile;ethanol
SMILESCCO.CCc1ccc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H22N4O.C2H6O/c1-4-16-7-9-17(10-8-16)21-19(13-24)22(25)28-23-20(21)15(3)26-27(23)18-11-5-14(2)6-12-18;1-2-3/h5-12,21H,4,25H2,1-3H3;3H,2H2,1H3
InChIKeyLERLOTKIIRYAIG-UHFFFAOYSA-N
XLogP4.27
TPSA97.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile;ethanol?
The IUPAC name of 6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile;ethanol (CID 90485049) is 6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile;ethanol.
What is the SMILES notation for 6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile;ethanol?
The canonical SMILES for 6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile;ethanol is CCO.CCc1ccc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccc(C)cc2)cc1.
What is the InChIKey of 6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile;ethanol?
The InChIKey is LERLOTKIIRYAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O.C2H6O/c1-4-16-7-9-17(10-8-16)21-19(13-24)22(25)28-23-20(21)15(3)26-27(23)18-11-5-14(2)6-12-18;1-2-3/h5-12,21H,4,25H2,1-3H3;3H,2H2,1H3.
What are the key properties of 6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile;ethanol?
6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile;ethanol has a molecular weight of 416.53 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile;ethanol is sourced from PubChem (CID 90485049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).