ethyl (5S,6S)-2-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

C22H21N3O3 — CID 135896471

IUPACethyl (5S,6S)-2-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)n2nc(C)c(-c3ccccc3)c2N[C@@H]1c1ccccc1
InChIInChI=1S/C22H21N3O3/c1-3-28-22(27)18-19(16-12-8-5-9-13-16)23-20-17(15-10-6-4-7-11-15)14(2)24-25(20)21(18)26/h4-13,18-19,23H,3H2,1-2H3/t18-,19+/m0/s1
InChIKeyQAGWEFWKHKRCBD-RBUKOAKNSA-N
MW375.43 g/mol
LogP3.84
Rot. Bonds4

About ethyl (5S,6S)-2-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (5S,6S)-2-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135896471) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is ethyl (5S,6S)-2-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S,6S)-2-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135896471
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Nameethyl (5S,6S)-2-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)n2nc(C)c(-c3ccccc3)c2N[C@@H]1c1ccccc1
InChIInChI=1S/C22H21N3O3/c1-3-28-22(27)18-19(16-12-8-5-9-13-16)23-20-17(15-10-6-4-7-11-15)14(2)24-25(20)21(18)26/h4-13,18-19,23H,3H2,1-2H3/t18-,19+/m0/s1
InChIKeyQAGWEFWKHKRCBD-RBUKOAKNSA-N
XLogP3.84
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
CID 129438808
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
diethyl (5S,7S,8S,9S)-5-[4-(diethylamino)phenyl]-1-methyl-6-oxo-3,8-diphenyl-5,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinoline-7,9-dicarboxylate
CID 136715898
ethyl 2-oxo-6-phenyl-4-(trifluoromethyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91071103
ethyl 2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136840480
ethyl 3,5-dioxo-7-phenyl-2,6,7,8-tetrahydroimidazo[1,5-c]pyrimidine-8-carboxylate
CID 138402950
ethyl (7R)-7-(4-chlorophenyl)-2,5-dimethyl-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135885335
ethyl 7-(4-methoxyphenyl)-2,5-dimethyl-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135659240
ethyl 2-(4-hydroxyphenyl)-4-methyl-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate
CID 11508094
ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate
CID 73311477
ethyl (4S,5S)-4-(4-bromophenyl)-6-oxo-2-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 1489534
ethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate
CID 1491329

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S)-2-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (5S,6S)-2-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135896471) is ethyl (5S,6S)-2-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (5S,6S)-2-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5S,6S)-2-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)[C@@H]1C(=O)n2nc(C)c(-c3ccccc3)c2N[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (5S,6S)-2-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is QAGWEFWKHKRCBD-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-3-28-22(27)18-19(16-12-8-5-9-13-16)23-20-17(15-10-6-4-7-11-15)14(2)24-25(20)21(18)26/h4-13,18-19,23H,3H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of ethyl (5S,6S)-2-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (5S,6S)-2-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6S)-2-methyl-7-oxo-3,5-diphenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135896471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).