7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C40H26Cl4N6O4 — CID 158831362

IUPAC7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3Cl)n2n1.O=C(O)c1cc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3Cl)n2n1
InChIInChI=1S/C21H15Cl2N3O2.C19H11Cl2N3O2/c1-2-28-21(27)18-12-20-24-17(13-7-9-14(22)10-8-13)11-19(26(20)25-18)15-5-3-4-6-16(15)23;20-12-7-5-11(6-8-12)15-9-17(13-3-1-2-4-14(13)21)24-18(22-15)10-16(23-24)19(25)26/h3-12H,2H2,1H3;1-10H,(H,25,26)
InChIKeyIXBVHKQAEGPGIO-UHFFFAOYSA-N
MW796.50 g/mol
LogP10.62
Rot. Bonds7

About 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 158831362) has the molecular formula C40H26Cl4N6O4 and a molecular weight of 796.50 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID158831362
Molecular FormulaC40H26Cl4N6O4
Molecular Weight796.50 g/mol
Exact Mass794.08
IUPAC Name7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3Cl)n2n1.O=C(O)c1cc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3Cl)n2n1
InChIInChI=1S/C21H15Cl2N3O2.C19H11Cl2N3O2/c1-2-28-21(27)18-12-20-24-17(13-7-9-14(22)10-8-13)11-19(26(20)25-18)15-5-3-4-6-16(15)23;20-12-7-5-11(6-8-12)15-9-17(13-3-1-2-4-14(13)21)24-18(22-15)10-16(23-24)19(25)26/h3-12H,2H2,1H3;1-10H,(H,25,26)
InChIKeyIXBVHKQAEGPGIO-UHFFFAOYSA-N
XLogP10.62
TPSA123.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.50
LogP ≤ 510.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

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Related Compounds

7-(4-Chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 10316921
7-(2-Chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 10406679
Ethyl 7-(2-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 11741424
Ethyl 7-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 15957531
5-(4-Chlorophenyl)-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 15957552
5-(4-Chlorophenyl)-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 15957553
5-(2,4-Dichlorophenyl)-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 15957568
5-(2,4-Dichlorophenyl)-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 15957569
7-(2,4-Dichlorophenyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 15957578
5-(4-Chlorophenyl)-7-(3,5-difluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 15957592
7-(2,4-Dichlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 15957633
Ethyl 5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 1222789

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 158831362) is 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3Cl)n2n1.O=C(O)c1cc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3Cl)n2n1.
What is the InChIKey of 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is IXBVHKQAEGPGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O2.C19H11Cl2N3O2/c1-2-28-21(27)18-12-20-24-17(13-7-9-14(22)10-8-13)11-19(26(20)25-18)15-5-3-4-6-16(15)23;20-12-7-5-11(6-8-12)15-9-17(13-3-1-2-4-14(13)21)24-18(22-15)10-16(23-24)19(25)26/h3-12H,2H2,1H3;1-10H,(H,25,26).
What are the key properties of 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 796.50 g/mol, XLogP of 10.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid;ethyl 7-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 158831362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).