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

C27H20ClN3O4 — CID 15957900

IUPAC7-(3-chloro-4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCOc1ccc(-c2cc(-c3ccc(OCc4ccccc4)cc3)nc3cc(C(=O)O)nn23)cc1Cl
InChIInChI=1S/C27H20ClN3O4/c1-34-25-12-9-19(13-21(25)28)24-14-22(29-26-15-23(27(32)33)30-31(24)26)18-7-10-20(11-8-18)35-16-17-5-3-2-4-6-17/h2-15H,16H2,1H3,(H,32,33)
InChIKeyMCUFNAASOIIEQV-UHFFFAOYSA-N
MW485.93 g/mol
LogP6.00
Rot. Bonds7

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

7-(3-chloro-4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 15957900) has the molecular formula C27H20ClN3O4 and a molecular weight of 485.93 g/mol. Its IUPAC name is 7-(3-chloro-4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name7-(3-chloro-4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID15957900
Molecular FormulaC27H20ClN3O4
Molecular Weight485.93 g/mol
Exact Mass485.11
IUPAC Name7-(3-chloro-4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCOc1ccc(-c2cc(-c3ccc(OCc4ccccc4)cc3)nc3cc(C(=O)O)nn23)cc1Cl
InChIInChI=1S/C27H20ClN3O4/c1-34-25-12-9-19(13-21(25)28)24-14-22(29-26-15-23(27(32)33)30-31(24)26)18-7-10-20(11-8-18)35-16-17-5-3-2-4-6-17/h2-15H,16H2,1H3,(H,32,33)
InChIKeyMCUFNAASOIIEQV-UHFFFAOYSA-N
XLogP6.00
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.93
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 7-(3-chloro-4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 15957900) is 7-(3-chloro-4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 7-(3-chloro-4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 7-(3-chloro-4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is COc1ccc(-c2cc(-c3ccc(OCc4ccccc4)cc3)nc3cc(C(=O)O)nn23)cc1Cl.
What is the InChIKey of 7-(3-chloro-4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is MCUFNAASOIIEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O4/c1-34-25-12-9-19(13-21(25)28)24-14-22(29-26-15-23(27(32)33)30-31(24)26)18-7-10-20(11-8-18)35-16-17-5-3-2-4-6-17/h2-15H,16H2,1H3,(H,32,33).
What are the key properties of 7-(3-chloro-4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
7-(3-chloro-4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 485.93 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-methoxyphenyl)-5-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 15957900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).