dimethyl (1S,2S,7R)-2-benzamido-7-(4-methylphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate

C30H27N3O6 — CID 101040295

IUPACdimethyl (1S,2S,7R)-2-benzamido-7-(4-methylphenyl)-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]1c1ccc(C)cc1
InChIInChI=1S/C30H27N3O6/c1-18-14-16-20(17-15-18)24-22(29(36)38-2)26(30(37)39-3)33-28(35)23(31-27(34)21-12-8-5-9-13-21)25(32(24)33)19-10-6-4-7-11-19/h4-17,23-25H,1-3H3,(H,31,34)/t23-,24+,25-/m0/s1
InChIKeyMQEGNLNEJQTGAU-GVAUOCQISA-N
MW525.56 g/mol
LogP3.25
Rot. Bonds6

About dimethyl (1S,2S,7R)-2-benzamido-7-(4-methylphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate

dimethyl (1S,2S,7R)-2-benzamido-7-(4-methylphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate (PubChem CID 101040295) has the molecular formula C30H27N3O6 and a molecular weight of 525.56 g/mol. Its IUPAC name is dimethyl (1S,2S,7R)-2-benzamido-7-(4-methylphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,7R)-2-benzamido-7-(4-methylphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
PubChem CID101040295
Molecular FormulaC30H27N3O6
Molecular Weight525.56 g/mol
Exact Mass525.19
IUPAC Namedimethyl (1S,2S,7R)-2-benzamido-7-(4-methylphenyl)-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]1c1ccc(C)cc1
InChIInChI=1S/C30H27N3O6/c1-18-14-16-20(17-15-18)24-22(29(36)38-2)26(30(37)39-3)33-28(35)23(31-27(34)21-12-8-5-9-13-21)25(32(24)33)19-10-6-4-7-11-19/h4-17,23-25H,1-3H3,(H,31,34)/t23-,24+,25-/m0/s1
InChIKeyMQEGNLNEJQTGAU-GVAUOCQISA-N
XLogP3.25
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl (1S,2S,7R)-2-benzamido-7-(4-methylphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate with MolForge

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Related Compounds

dimethyl (1R,2R,7R)-2-benzamido-7-(2,6-dichlorophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 10507458
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-(3-nitrophenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 10721533
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
dimethyl (1R,2R,7S)-2-benzamido-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 10840193
methyl (2S)-2-[[(3R)-3-benzamido-2,2-dimethyl-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 44191639
methyl (2S)-2-[[(3S)-3-benzamido-2,2-dimethyl-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 44191889
dimethyl (1R,2R,7S)-2-morpholin-4-yl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 102011115
dimethyl (1R,2R,7S)-2-[bis(prop-2-enyl)amino]-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 102011117
dimethyl (1R,2S,3R,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate
CID 102210633
methyl (1R,3R,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-3-carboxylate
CID 102210635

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,7R)-2-benzamido-7-(4-methylphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,7R)-2-benzamido-7-(4-methylphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate (CID 101040295) is dimethyl (1S,2S,7R)-2-benzamido-7-(4-methylphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,7R)-2-benzamido-7-(4-methylphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,7R)-2-benzamido-7-(4-methylphenyl)-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]1c1ccc(C)cc1.
What is the InChIKey of dimethyl (1S,2S,7R)-2-benzamido-7-(4-methylphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
The InChIKey is MQEGNLNEJQTGAU-GVAUOCQISA-N. The full InChI is InChI=1S/C30H27N3O6/c1-18-14-16-20(17-15-18)24-22(29(36)38-2)26(30(37)39-3)33-28(35)23(31-27(34)21-12-8-5-9-13-21)25(32(24)33)19-10-6-4-7-11-19/h4-17,23-25H,1-3H3,(H,31,34)/t23-,24+,25-/m0/s1.
What are the key properties of dimethyl (1S,2S,7R)-2-benzamido-7-(4-methylphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
dimethyl (1S,2S,7R)-2-benzamido-7-(4-methylphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate has a molecular weight of 525.56 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,7R)-2-benzamido-7-(4-methylphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate is sourced from PubChem (CID 101040295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).