methyl (6R,7S)-5-butyl-2-(4-methylphenyl)-6-(4-nitrophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-7-carboxylate

C25H26N4O5 — CID 135034575

IUPACmethyl (6R,7S)-5-butyl-2-(4-methylphenyl)-6-(4-nitrophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-7-carboxylate
SMILESCCCCN1C(=O)c2cc(-c3ccc(C)cc3)nn2[C@H](C(=O)OC)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H26N4O5/c1-4-5-14-27-22(18-10-12-19(13-11-18)29(32)33)23(25(31)34-3)28-21(24(27)30)15-20(26-28)17-8-6-16(2)7-9-17/h6-13,15,22-23H,4-5,14H2,1-3H3/t22-,23+/m1/s1
InChIKeyXQMBFCIUOOZWKQ-PKTZIBPZSA-N
MW462.51 g/mol
LogP4.48
Rot. Bonds7

About methyl (6R,7S)-5-butyl-2-(4-methylphenyl)-6-(4-nitrophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-7-carboxylate

methyl (6R,7S)-5-butyl-2-(4-methylphenyl)-6-(4-nitrophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-7-carboxylate (PubChem CID 135034575) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is methyl (6R,7S)-5-butyl-2-(4-methylphenyl)-6-(4-nitrophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7S)-5-butyl-2-(4-methylphenyl)-6-(4-nitrophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-7-carboxylate
PubChem CID135034575
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Namemethyl (6R,7S)-5-butyl-2-(4-methylphenyl)-6-(4-nitrophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-7-carboxylate
SMILESCCCCN1C(=O)c2cc(-c3ccc(C)cc3)nn2[C@H](C(=O)OC)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H26N4O5/c1-4-5-14-27-22(18-10-12-19(13-11-18)29(32)33)23(25(31)34-3)28-21(24(27)30)15-20(26-28)17-8-6-16(2)7-9-17/h6-13,15,22-23H,4-5,14H2,1-3H3/t22-,23+/m1/s1
InChIKeyXQMBFCIUOOZWKQ-PKTZIBPZSA-N
XLogP4.48
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,7S)-5-butyl-2-(4-methylphenyl)-6-(4-nitrophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of methyl (6R,7S)-5-butyl-2-(4-methylphenyl)-6-(4-nitrophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-7-carboxylate (CID 135034575) is methyl (6R,7S)-5-butyl-2-(4-methylphenyl)-6-(4-nitrophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for methyl (6R,7S)-5-butyl-2-(4-methylphenyl)-6-(4-nitrophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for methyl (6R,7S)-5-butyl-2-(4-methylphenyl)-6-(4-nitrophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-7-carboxylate is CCCCN1C(=O)c2cc(-c3ccc(C)cc3)nn2[C@H](C(=O)OC)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (6R,7S)-5-butyl-2-(4-methylphenyl)-6-(4-nitrophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is XQMBFCIUOOZWKQ-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-4-5-14-27-22(18-10-12-19(13-11-18)29(32)33)23(25(31)34-3)28-21(24(27)30)15-20(26-28)17-8-6-16(2)7-9-17/h6-13,15,22-23H,4-5,14H2,1-3H3/t22-,23+/m1/s1.
What are the key properties of methyl (6R,7S)-5-butyl-2-(4-methylphenyl)-6-(4-nitrophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-7-carboxylate?
methyl (6R,7S)-5-butyl-2-(4-methylphenyl)-6-(4-nitrophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7S)-5-butyl-2-(4-methylphenyl)-6-(4-nitrophenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 135034575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).