7-[3-chloro-4-(iodomethoxy)phenyl]-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C27H19ClIN3O4 — CID 143439530

About 7-[3-chloro-4-(iodomethoxy)phenyl]-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

7-[3-chloro-4-(iodomethoxy)phenyl]-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 143439530) has the molecular formula C27H19ClIN3O4 and a molecular weight of 611.82 g/mol. Its IUPAC name is 7-[3-chloro-4-(iodomethoxy)phenyl]-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-chloro-4-(iodomethoxy)phenyl]-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• PubChem CID: 143439530
• Molecular Formula: C27H19ClIN3O4
• Molecular Weight: 611.82 g/mol
• Exact Mass: 611.01
• IUPAC Name: 7-[3-chloro-4-(iodomethoxy)phenyl]-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• SMILES: O=C(O)c1cc2nc(-c3ccc(OCc4ccccc4)cc3)cc(-c3ccc(OCI)c(Cl)c3)n2n1
• InChI: InChI=1S/C27H19ClIN3O4/c28-21-12-19(8-11-25(21)36-16-29)24-13-22(30-26-14-23(27(33)34)31-32(24)26)18-6-9-20(10-7-18)35-15-17-4-2-1-3-5-17/h1-14H,15-16H2,(H,33,34)
• InChIKey: DSMHFKCSVMJPNJ-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.82
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-4-(iodomethoxy)phenyl]-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?

The IUPAC name of 7-[3-chloro-4-(iodomethoxy)phenyl]-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 143439530) is 7-[3-chloro-4-(iodomethoxy)phenyl]-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

What is the SMILES notation for 7-[3-chloro-4-(iodomethoxy)phenyl]-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?

The canonical SMILES for 7-[3-chloro-4-(iodomethoxy)phenyl]-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(O)c1cc2nc(-c3ccc(OCc4ccccc4)cc3)cc(-c3ccc(OCI)c(Cl)c3)n2n1.

What is the InChIKey of 7-[3-chloro-4-(iodomethoxy)phenyl]-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?

The InChIKey is DSMHFKCSVMJPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClIN3O4/c28-21-12-19(8-11-25(21)36-16-29)24-13-22(30-26-14-23(27(33)34)31-32(24)26)18-6-9-20(10-7-18)35-15-17-4-2-1-3-5-17/h1-14H,15-16H2,(H,33,34).

What are the key properties of 7-[3-chloro-4-(iodomethoxy)phenyl]-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?

7-[3-chloro-4-(iodomethoxy)phenyl]-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 611.82 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-chloro-4-(iodomethoxy)phenyl]-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 143439530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).