ethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate

C22H18ClN3O2 — CID 42877153

IUPACethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)n2nc(C)c(-c3ccccc3)c2n1
InChIInChI=1S/C22H18ClN3O2/c1-3-28-22(27)18-13-19(15-9-11-17(23)12-10-15)26-21(24-18)20(14(2)25-26)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3
InChIKeyIPIYIIUFTSCGMU-UHFFFAOYSA-N
MW391.86 g/mol
LogP5.20
Rot. Bonds4

About ethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate

ethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 42877153) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is ethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID42877153
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC Nameethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)n2nc(C)c(-c3ccccc3)c2n1
InChIInChI=1S/C22H18ClN3O2/c1-3-28-22(27)18-13-19(15-9-11-17(23)12-10-15)26-21(24-18)20(14(2)25-26)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3
InChIKeyIPIYIIUFTSCGMU-UHFFFAOYSA-N
XLogP5.20
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.86
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine
CID 3802120
5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 34179423
ethyl 2-methyl-3-(3-methylphenyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137481289
ethyl 7-(3,4-difluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 164946423
ethyl 7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
CID 46900211
ethane;ethyl 4-chloro-6-phenylpyridine-2-carboxylate
CID 143874733
ethyl 3-(3-fluorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137481252
ethyl 3-bromo-7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 12511238
methyl 5-(2,4-dichlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916128
7-(4-bromophenyl)-3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine
CID 8707777
ethyl 7-amino-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 654938
ethyl 3-(4-chlorophenyl)-7-(methoxymethyl)-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 126142439

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 42877153) is ethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)cc2)n2nc(C)c(-c3ccccc3)c2n1.
What is the InChIKey of ethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is IPIYIIUFTSCGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c1-3-28-22(27)18-13-19(15-9-11-17(23)12-10-15)26-21(24-18)20(14(2)25-26)16-7-5-4-6-8-16/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
ethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 391.86 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 42877153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).