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

C22H24N4O — CID 78212452

IUPAC6-amino-4-(4-phenylphenyl)-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCCC1NNC2OC(N)=C(C#N)C(c3ccc(-c4ccccc4)cc3)C12
InChIInChI=1S/C22H24N4O/c1-2-6-18-20-19(17(13-23)21(24)27-22(20)26-25-18)16-11-9-15(10-12-16)14-7-4-3-5-8-14/h3-5,7-12,18-20,22,25-26H,2,6,24H2,1H3
InChIKeyHGXWBKPTJBIAJY-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.38
Rot. Bonds4

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

6-amino-4-(4-phenylphenyl)-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 78212452) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 6-amino-4-(4-phenylphenyl)-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(4-phenylphenyl)-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID78212452
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name6-amino-4-(4-phenylphenyl)-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCCC1NNC2OC(N)=C(C#N)C(c3ccc(-c4ccccc4)cc3)C12
InChIInChI=1S/C22H24N4O/c1-2-6-18-20-19(17(13-23)21(24)27-22(20)26-25-18)16-11-9-15(10-12-16)14-7-4-3-5-8-14/h3-5,7-12,18-20,22,25-26H,2,6,24H2,1H3
InChIKeyHGXWBKPTJBIAJY-UHFFFAOYSA-N
XLogP3.38
TPSA83.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(4-phenylphenyl)-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(4-phenylphenyl)-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 78212452) is 6-amino-4-(4-phenylphenyl)-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-phenylphenyl)-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(4-phenylphenyl)-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is CCCC1NNC2OC(N)=C(C#N)C(c3ccc(-c4ccccc4)cc3)C12.
What is the InChIKey of 6-amino-4-(4-phenylphenyl)-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is HGXWBKPTJBIAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-2-6-18-20-19(17(13-23)21(24)27-22(20)26-25-18)16-11-9-15(10-12-16)14-7-4-3-5-8-14/h3-5,7-12,18-20,22,25-26H,2,6,24H2,1H3.
What are the key properties of 6-amino-4-(4-phenylphenyl)-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-(4-phenylphenyl)-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 360.46 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(4-phenylphenyl)-3-propyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 78212452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).