ethyl 7-(2-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate

C21H16ClN3O2 — CID 10429700

IUPACethyl 7-(2-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(-c3ccccc3)cc(-c3ccccc3Cl)n2n1
InChIInChI=1S/C21H16ClN3O2/c1-2-27-21(26)18-13-20-23-17(14-8-4-3-5-9-14)12-19(25(20)24-18)15-10-6-7-11-16(15)22/h3-13H,2H2,1H3
InChIKeyZELRSVFDANZABX-UHFFFAOYSA-N
MW377.83 g/mol
LogP4.89
Rot. Bonds4

About ethyl 7-(2-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate

ethyl 7-(2-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 10429700) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is ethyl 7-(2-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID10429700
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Nameethyl 7-(2-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(-c3ccccc3)cc(-c3ccccc3Cl)n2n1
InChIInChI=1S/C21H16ClN3O2/c1-2-27-21(26)18-13-20-23-17(14-8-4-3-5-9-14)12-19(25(20)24-18)15-10-6-7-11-16(15)22/h3-13H,2H2,1H3
InChIKeyZELRSVFDANZABX-UHFFFAOYSA-N
XLogP4.89
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 7-(2-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 10429700) is ethyl 7-(2-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 7-(2-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 7-(2-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)c1cc2nc(-c3ccccc3)cc(-c3ccccc3Cl)n2n1.
What is the InChIKey of ethyl 7-(2-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is ZELRSVFDANZABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c1-2-27-21(26)18-13-20-23-17(14-8-4-3-5-9-14)12-19(25(20)24-18)15-10-6-7-11-16(15)22/h3-13H,2H2,1H3.
What are the key properties of ethyl 7-(2-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
ethyl 7-(2-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 377.83 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 10429700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).