6-amino-4-(3-iodo-4-methoxyphenyl)-3-pyridin-3-yl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile

C19H18IN5O2 — CID 156907812

About 6-amino-4-(3-iodo-4-methoxyphenyl)-3-pyridin-3-yl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-(3-iodo-4-methoxyphenyl)-3-pyridin-3-yl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 156907812) has the molecular formula C19H18IN5O2 and a molecular weight of 475.29 g/mol. Its IUPAC name is 6-amino-4-(3-iodo-4-methoxyphenyl)-3-pyridin-3-yl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-(3-iodo-4-methoxyphenyl)-3-pyridin-3-yl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
• PubChem CID: 156907812
• Molecular Formula: C19H18IN5O2
• Molecular Weight: 475.29 g/mol
• Exact Mass: 475.05
• IUPAC Name: 6-amino-4-(3-iodo-4-methoxyphenyl)-3-pyridin-3-yl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
• SMILES: COc1ccc(C2C(C#N)=C(N)OC3NNC(c4cccnc4)C32)cc1I
• InChI: InChI=1S/C19H18IN5O2/c1-26-14-5-4-10(7-13(14)20)15-12(8-21)18(22)27-19-16(15)17(24-25-19)11-3-2-6-23-9-11/h2-7,9,15-17,19,24-25H,22H2,1H3
• InChIKey: MTZLJOJHYZRULV-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 105.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.29
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(3-iodo-4-methoxyphenyl)-3-pyridin-3-yl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?

The IUPAC name of 6-amino-4-(3-iodo-4-methoxyphenyl)-3-pyridin-3-yl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 156907812) is 6-amino-4-(3-iodo-4-methoxyphenyl)-3-pyridin-3-yl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile.

What is the SMILES notation for 6-amino-4-(3-iodo-4-methoxyphenyl)-3-pyridin-3-yl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?

The canonical SMILES for 6-amino-4-(3-iodo-4-methoxyphenyl)-3-pyridin-3-yl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1ccc(C2C(C#N)=C(N)OC3NNC(c4cccnc4)C32)cc1I.

What is the InChIKey of 6-amino-4-(3-iodo-4-methoxyphenyl)-3-pyridin-3-yl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?

The InChIKey is MTZLJOJHYZRULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18IN5O2/c1-26-14-5-4-10(7-13(14)20)15-12(8-21)18(22)27-19-16(15)17(24-25-19)11-3-2-6-23-9-11/h2-7,9,15-17,19,24-25H,22H2,1H3.

What are the key properties of 6-amino-4-(3-iodo-4-methoxyphenyl)-3-pyridin-3-yl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile?

6-amino-4-(3-iodo-4-methoxyphenyl)-3-pyridin-3-yl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 475.29 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-(3-iodo-4-methoxyphenyl)-3-pyridin-3-yl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 156907812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).