6-amino-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile

C20H20N4O2 — CID 78352225

IUPAC6-amino-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1ccc(C2NNC3OC(N)=C(C#N)C(c4ccc(O)cc4)C32)cc1
InChIInChI=1S/C20H20N4O2/c1-11-2-4-13(5-3-11)18-17-16(12-6-8-14(25)9-7-12)15(10-21)19(22)26-20(17)24-23-18/h2-9,16-18,20,23-25H,22H2,1H3
InChIKeyCMPIAJSHMWBYON-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.30
Rot. Bonds2

About 6-amino-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 78352225) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 6-amino-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID78352225
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name6-amino-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1ccc(C2NNC3OC(N)=C(C#N)C(c4ccc(O)cc4)C32)cc1
InChIInChI=1S/C20H20N4O2/c1-11-2-4-13(5-3-11)18-17-16(12-6-8-14(25)9-7-12)15(10-21)19(22)26-20(17)24-23-18/h2-9,16-18,20,23-25H,22H2,1H3
InChIKeyCMPIAJSHMWBYON-UHFFFAOYSA-N
XLogP2.30
TPSA103.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 78352225) is 6-amino-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1ccc(C2NNC3OC(N)=C(C#N)C(c4ccc(O)cc4)C32)cc1.
What is the InChIKey of 6-amino-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is CMPIAJSHMWBYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-11-2-4-13(5-3-11)18-17-16(12-6-8-14(25)9-7-12)15(10-21)19(22)26-20(17)24-23-18/h2-9,16-18,20,23-25H,22H2,1H3.
What are the key properties of 6-amino-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 348.41 g/mol, XLogP of 2.30, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(4-hydroxyphenyl)-3-(4-methylphenyl)-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 78352225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).