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

C27H19ClIN3O4 — CID 143439530

IUPAC7-[3-chloro-4-(iodomethoxy)phenyl]-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cc2nc(-c3ccc(OCc4ccccc4)cc3)cc(-c3ccc(OCI)c(Cl)c3)n2n1
InChIInChI=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)
InChIKeyDSMHFKCSVMJPNJ-UHFFFAOYSA-N
MW611.82 g/mol
LogP6.77
Rot. Bonds8

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 Name7-[3-chloro-4-(iodomethoxy)phenyl]-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID143439530
Molecular FormulaC27H19ClIN3O4
Molecular Weight611.82 g/mol
Exact Mass611.01
IUPAC Name7-[3-chloro-4-(iodomethoxy)phenyl]-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cc2nc(-c3ccc(OCc4ccccc4)cc3)cc(-c3ccc(OCI)c(Cl)c3)n2n1
InChIInChI=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)
InChIKeyDSMHFKCSVMJPNJ-UHFFFAOYSA-N
XLogP6.77
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.82
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).