methyl (7S)-5-methyl-4-oxo-7-phenyl-3-phenylmethoxy-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate

C22H21N3O4 — CID 86637145

IUPACmethyl (7S)-5-methyl-4-oxo-7-phenyl-3-phenylmethoxy-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1nn2c(c1OCc1ccccc1)C(=O)N(C)C[C@@H]2c1ccccc1
InChIInChI=1S/C22H21N3O4/c1-24-13-17(16-11-7-4-8-12-16)25-19(21(24)26)20(18(23-25)22(27)28-2)29-14-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3/t17-/m1/s1
InChIKeyGJDOYSMAZNVMDU-QGZVFWFLSA-N
MW391.43 g/mol
LogP2.92
Rot. Bonds5

About methyl (7S)-5-methyl-4-oxo-7-phenyl-3-phenylmethoxy-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate

methyl (7S)-5-methyl-4-oxo-7-phenyl-3-phenylmethoxy-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 86637145) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl (7S)-5-methyl-4-oxo-7-phenyl-3-phenylmethoxy-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-5-methyl-4-oxo-7-phenyl-3-phenylmethoxy-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID86637145
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Namemethyl (7S)-5-methyl-4-oxo-7-phenyl-3-phenylmethoxy-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1nn2c(c1OCc1ccccc1)C(=O)N(C)C[C@@H]2c1ccccc1
InChIInChI=1S/C22H21N3O4/c1-24-13-17(16-11-7-4-8-12-16)25-19(21(24)26)20(18(23-25)22(27)28-2)29-14-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3/t17-/m1/s1
InChIKeyGJDOYSMAZNVMDU-QGZVFWFLSA-N
XLogP2.92
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-5-methyl-4-oxo-7-phenyl-3-phenylmethoxy-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of methyl (7S)-5-methyl-4-oxo-7-phenyl-3-phenylmethoxy-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate (CID 86637145) is methyl (7S)-5-methyl-4-oxo-7-phenyl-3-phenylmethoxy-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for methyl (7S)-5-methyl-4-oxo-7-phenyl-3-phenylmethoxy-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl (7S)-5-methyl-4-oxo-7-phenyl-3-phenylmethoxy-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate is COC(=O)c1nn2c(c1OCc1ccccc1)C(=O)N(C)C[C@@H]2c1ccccc1.
What is the InChIKey of methyl (7S)-5-methyl-4-oxo-7-phenyl-3-phenylmethoxy-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is GJDOYSMAZNVMDU-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-24-13-17(16-11-7-4-8-12-16)25-19(21(24)26)20(18(23-25)22(27)28-2)29-14-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3/t17-/m1/s1.
What are the key properties of methyl (7S)-5-methyl-4-oxo-7-phenyl-3-phenylmethoxy-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate?
methyl (7S)-5-methyl-4-oxo-7-phenyl-3-phenylmethoxy-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-5-methyl-4-oxo-7-phenyl-3-phenylmethoxy-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 86637145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).