N-[3-(4-chlorophenyl)-7-iodo-5-[(3-methoxyphenyl)methyl]-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide

C25H20ClIN6O2 — CID 45110054

About N-[3-(4-chlorophenyl)-7-iodo-5-[(3-methoxyphenyl)methyl]-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide

N-[3-(4-chlorophenyl)-7-iodo-5-[(3-methoxyphenyl)methyl]-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide (PubChem CID 45110054) has the molecular formula C25H20ClIN6O2 and a molecular weight of 598.83 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-7-iodo-5-[(3-methoxyphenyl)methyl]-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-chlorophenyl)-7-iodo-5-[(3-methoxyphenyl)methyl]-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide
• PubChem CID: 45110054
• Molecular Formula: C25H20ClIN6O2
• Molecular Weight: 598.83 g/mol
• Exact Mass: 598.04
• IUPAC Name: N-[3-(4-chlorophenyl)-7-iodo-5-[(3-methoxyphenyl)methyl]-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide
• SMILES: COc1cccc(CC2=Nc3c(-c4ccc(Cl)cc4)n[nH]c3C(I)N2NC(=O)c2cccnc2)c1
• InChI: InChI=1S/C25H20ClIN6O2/c1-35-19-6-2-4-15(12-19)13-20-29-22-21(16-7-9-18(26)10-8-16)30-31-23(22)24(27)33(20)32-25(34)17-5-3-11-28-14-17/h2-12,14,24H,13H2,1H3,(H,30,31)(H,32,34)
• InChIKey: GBBXQKOECQSBQE-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 95.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.83
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-7-iodo-5-[(3-methoxyphenyl)methyl]-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide?

The IUPAC name of N-[3-(4-chlorophenyl)-7-iodo-5-[(3-methoxyphenyl)methyl]-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide (CID 45110054) is N-[3-(4-chlorophenyl)-7-iodo-5-[(3-methoxyphenyl)methyl]-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-(4-chlorophenyl)-7-iodo-5-[(3-methoxyphenyl)methyl]-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-(4-chlorophenyl)-7-iodo-5-[(3-methoxyphenyl)methyl]-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide is COc1cccc(CC2=Nc3c(-c4ccc(Cl)cc4)n[nH]c3C(I)N2NC(=O)c2cccnc2)c1.

What is the InChIKey of N-[3-(4-chlorophenyl)-7-iodo-5-[(3-methoxyphenyl)methyl]-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide?

The InChIKey is GBBXQKOECQSBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClIN6O2/c1-35-19-6-2-4-15(12-19)13-20-29-22-21(16-7-9-18(26)10-8-16)30-31-23(22)24(27)33(20)32-25(34)17-5-3-11-28-14-17/h2-12,14,24H,13H2,1H3,(H,30,31)(H,32,34).

What are the key properties of N-[3-(4-chlorophenyl)-7-iodo-5-[(3-methoxyphenyl)methyl]-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide?

N-[3-(4-chlorophenyl)-7-iodo-5-[(3-methoxyphenyl)methyl]-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide has a molecular weight of 598.83 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chlorophenyl)-7-iodo-5-[(3-methoxyphenyl)methyl]-1,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 45110054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).