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

C19H18N4O2 — CID 75644965

IUPAC6-amino-4-(4-hydroxyphenyl)-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)OC2NNC(c3ccccc3)C2C1c1ccc(O)cc1
InChIInChI=1S/C19H18N4O2/c20-10-14-15(11-6-8-13(24)9-7-11)16-17(12-4-2-1-3-5-12)22-23-19(16)25-18(14)21/h1-9,15-17,19,22-24H,21H2
InChIKeyYZMRFQSHMDLZOF-UHFFFAOYSA-N
MW334.38 g/mol
LogP1.99
Rot. Bonds2

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

6-amino-4-(4-hydroxyphenyl)-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 75644965) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 6-amino-4-(4-hydroxyphenyl)-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(4-hydroxyphenyl)-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID75644965
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name6-amino-4-(4-hydroxyphenyl)-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)OC2NNC(c3ccccc3)C2C1c1ccc(O)cc1
InChIInChI=1S/C19H18N4O2/c20-10-14-15(11-6-8-13(24)9-7-11)16-17(12-4-2-1-3-5-12)22-23-19(16)25-18(14)21/h1-9,15-17,19,22-24H,21H2
InChIKeyYZMRFQSHMDLZOF-UHFFFAOYSA-N
XLogP1.99
TPSA103.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.99
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-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(4-hydroxyphenyl)-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 75644965) is 6-amino-4-(4-hydroxyphenyl)-3-phenyl-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-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(4-hydroxyphenyl)-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is N#CC1=C(N)OC2NNC(c3ccccc3)C2C1c1ccc(O)cc1.
What is the InChIKey of 6-amino-4-(4-hydroxyphenyl)-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is YZMRFQSHMDLZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c20-10-14-15(11-6-8-13(24)9-7-11)16-17(12-4-2-1-3-5-12)22-23-19(16)25-18(14)21/h1-9,15-17,19,22-24H,21H2.
What are the key properties of 6-amino-4-(4-hydroxyphenyl)-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-(4-hydroxyphenyl)-3-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 334.38 g/mol, XLogP of 1.99, 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-phenyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 75644965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).