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

C16H20N4O2 — CID 78203492

IUPAC6-amino-4-(4-hydroxyphenyl)-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCCC1NNC2OC(N)=C(C#N)C(c3ccc(O)cc3)C12
InChIInChI=1S/C16H20N4O2/c1-2-3-12-14-13(9-4-6-10(21)7-5-9)11(8-17)15(18)22-16(14)20-19-12/h4-7,12-14,16,19-21H,2-3,18H2,1H3
InChIKeyXYZPNNBSBAIPFM-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.42
Rot. Bonds3

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

6-amino-4-(4-hydroxyphenyl)-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 78203492) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 6-amino-4-(4-hydroxyphenyl)-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(4-hydroxyphenyl)-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID78203492
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name6-amino-4-(4-hydroxyphenyl)-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCCC1NNC2OC(N)=C(C#N)C(c3ccc(O)cc3)C12
InChIInChI=1S/C16H20N4O2/c1-2-3-12-14-13(9-4-6-10(21)7-5-9)11(8-17)15(18)22-16(14)20-19-12/h4-7,12-14,16,19-21H,2-3,18H2,1H3
InChIKeyXYZPNNBSBAIPFM-UHFFFAOYSA-N
XLogP1.42
TPSA103.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.42
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-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(4-hydroxyphenyl)-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 78203492) is 6-amino-4-(4-hydroxyphenyl)-3-propyl-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-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(4-hydroxyphenyl)-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is CCCC1NNC2OC(N)=C(C#N)C(c3ccc(O)cc3)C12.
What is the InChIKey of 6-amino-4-(4-hydroxyphenyl)-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is XYZPNNBSBAIPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-2-3-12-14-13(9-4-6-10(21)7-5-9)11(8-17)15(18)22-16(14)20-19-12/h4-7,12-14,16,19-21H,2-3,18H2,1H3.
What are the key properties of 6-amino-4-(4-hydroxyphenyl)-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-(4-hydroxyphenyl)-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 300.36 g/mol, XLogP of 1.42, 3 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-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 78203492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).