dimethyl (1R,2R,7S)-2-benzamido-7-(3-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate

C29H24N4O8 — CID 10721533

IUPACdimethyl (1R,2R,7S)-2-benzamido-7-(3-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H24N4O8/c1-40-28(36)21-23(19-14-9-15-20(16-19)33(38)39)31-24(17-10-5-3-6-11-17)22(27(35)32(31)25(21)29(37)41-2)30-26(34)18-12-7-4-8-13-18/h3-16,22-24H,1-2H3,(H,30,34)/t22-,23+,24-/m1/s1
InChIKeyMSHHEIBNFQARPC-TZRRMPRUSA-N
MW556.53 g/mol
LogP2.85
Rot. Bonds7

About dimethyl (1R,2R,7S)-2-benzamido-7-(3-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate

dimethyl (1R,2R,7S)-2-benzamido-7-(3-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate (PubChem CID 10721533) has the molecular formula C29H24N4O8 and a molecular weight of 556.53 g/mol. Its IUPAC name is dimethyl (1R,2R,7S)-2-benzamido-7-(3-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,7S)-2-benzamido-7-(3-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
PubChem CID10721533
Molecular FormulaC29H24N4O8
Molecular Weight556.53 g/mol
Exact Mass556.16
IUPAC Namedimethyl (1R,2R,7S)-2-benzamido-7-(3-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H24N4O8/c1-40-28(36)21-23(19-14-9-15-20(16-19)33(38)39)31-24(17-10-5-3-6-11-17)22(27(35)32(31)25(21)29(37)41-2)30-26(34)18-12-7-4-8-13-18/h3-16,22-24H,1-2H3,(H,30,34)/t22-,23+,24-/m1/s1
InChIKeyMSHHEIBNFQARPC-TZRRMPRUSA-N
XLogP2.85
TPSA148.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

dimethyl (1R,2R,7S)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 10529732
dimethyl (1R,2R,7S)-2-benzamido-7-[4-(dimethylamino)phenyl]-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 10697998
dimethyl (1R,2R,7S)-2-benzamido-7-(4-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 10745354
Methyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 17177921
methyl (2S)-2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 41503771
methyl (2S)-2-[[(2S)-2-benzamido-3-(4-nitrophenyl)propanoyl]amino]-3-phenylpropanoate
CID 44241280
methyl (2S)-2-[[(2S)-2-benzamido-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 44241334
(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 2187300
(2R)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 2187302
Benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]acetate
CID 2897437
Propyl 2-[[2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 3322214
Benzyl 2-[[2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 4029199

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,7S)-2-benzamido-7-(3-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,7S)-2-benzamido-7-(3-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate (CID 10721533) is dimethyl (1R,2R,7S)-2-benzamido-7-(3-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,7S)-2-benzamido-7-(3-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,7S)-2-benzamido-7-(3-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of dimethyl (1R,2R,7S)-2-benzamido-7-(3-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
The InChIKey is MSHHEIBNFQARPC-TZRRMPRUSA-N. The full InChI is InChI=1S/C29H24N4O8/c1-40-28(36)21-23(19-14-9-15-20(16-19)33(38)39)31-24(17-10-5-3-6-11-17)22(27(35)32(31)25(21)29(37)41-2)30-26(34)18-12-7-4-8-13-18/h3-16,22-24H,1-2H3,(H,30,34)/t22-,23+,24-/m1/s1.
What are the key properties of dimethyl (1R,2R,7S)-2-benzamido-7-(3-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
dimethyl (1R,2R,7S)-2-benzamido-7-(3-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate has a molecular weight of 556.53 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,7S)-2-benzamido-7-(3-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate is sourced from PubChem (CID 10721533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).