ethyl (7R)-7-(4-chlorophenyl)-2,5-dimethyl-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate

C23H22ClN3O2 — CID 135885335

IUPACethyl (7R)-7-(4-chlorophenyl)-2,5-dimethyl-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2c(-c3ccccc3)c(C)nn2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O2/c1-4-29-23(28)20-14(2)25-22-19(16-8-6-5-7-9-16)15(3)26-27(22)21(20)17-10-12-18(24)13-11-17/h5-13,21,25H,4H2,1-3H3/t21-/m1/s1
InChIKeyCFALJBSJGMLJDD-OAQYLSRUSA-N
MW407.90 g/mol
LogP5.36
Rot. Bonds4

About ethyl (7R)-7-(4-chlorophenyl)-2,5-dimethyl-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7R)-7-(4-chlorophenyl)-2,5-dimethyl-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135885335) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is ethyl (7R)-7-(4-chlorophenyl)-2,5-dimethyl-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7R)-7-(4-chlorophenyl)-2,5-dimethyl-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135885335
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC Nameethyl (7R)-7-(4-chlorophenyl)-2,5-dimethyl-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2c(-c3ccccc3)c(C)nn2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O2/c1-4-29-23(28)20-14(2)25-22-19(16-8-6-5-7-9-16)15(3)26-27(22)21(20)17-10-12-18(24)13-11-17/h5-13,21,25H,4H2,1-3H3/t21-/m1/s1
InChIKeyCFALJBSJGMLJDD-OAQYLSRUSA-N
XLogP5.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 7-(4-methoxyphenyl)-2,5-dimethyl-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135659240
ethyl (7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1188374
ethyl 5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2914581
ethyl 5-methyl-2-phenyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135722030
ethyl (7R)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 693432
ethyl (7S)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135878559
ethyl 7-[4-(6-ethoxycarbonyl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 154077446
ethyl 7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135670676
ethyl 7-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135556456
ethyl 3-cyano-5-methyl-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135558656
ethyl 7-(4-chlorophenyl)-5-methyl-2-pentylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572539
(7R)-7-(4-chlorophenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1192660

Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-7-(4-chlorophenyl)-2,5-dimethyl-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7R)-7-(4-chlorophenyl)-2,5-dimethyl-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135885335) is ethyl (7R)-7-(4-chlorophenyl)-2,5-dimethyl-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7R)-7-(4-chlorophenyl)-2,5-dimethyl-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7R)-7-(4-chlorophenyl)-2,5-dimethyl-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2c(-c3ccccc3)c(C)nn2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (7R)-7-(4-chlorophenyl)-2,5-dimethyl-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is CFALJBSJGMLJDD-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c1-4-29-23(28)20-14(2)25-22-19(16-8-6-5-7-9-16)15(3)26-27(22)21(20)17-10-12-18(24)13-11-17/h5-13,21,25H,4H2,1-3H3/t21-/m1/s1.
What are the key properties of ethyl (7R)-7-(4-chlorophenyl)-2,5-dimethyl-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7R)-7-(4-chlorophenyl)-2,5-dimethyl-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 407.90 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-7-(4-chlorophenyl)-2,5-dimethyl-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135885335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).