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

C29H23Cl2N3O6 — CID 10507458

IUPACdimethyl (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
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2[C@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C29H23Cl2N3O6/c1-39-28(37)21-24(20-18(30)14-9-15-19(20)31)33-23(16-10-5-3-6-11-16)22(27(36)34(33)25(21)29(38)40-2)32-26(35)17-12-7-4-8-13-17/h3-15,22-24H,1-2H3,(H,32,35)/t22-,23-,24+/m1/s1
InChIKeyGJXCXSWFALEAPE-SMIHKQSGSA-N
MW580.42 g/mol
LogP4.25
Rot. Bonds6

About 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

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 (PubChem CID 10507458) has the molecular formula C29H23Cl2N3O6 and a molecular weight of 580.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID10507458
Molecular FormulaC29H23Cl2N3O6
Molecular Weight580.42 g/mol
Exact Mass579.10
IUPAC Namedimethyl (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
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2[C@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C29H23Cl2N3O6/c1-39-28(37)21-24(20-18(30)14-9-15-19(20)31)33-23(16-10-5-3-6-11-16)22(27(36)34(33)25(21)29(38)40-2)32-26(35)17-12-7-4-8-13-17/h3-15,22-24H,1-2H3,(H,32,35)/t22-,23-,24+/m1/s1
InChIKeyGJXCXSWFALEAPE-SMIHKQSGSA-N
XLogP4.25
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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
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Dimethyl 5-(2,4-dichlorophenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
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methyl (2S)-2-[[(1R,3R,6S,7S)-1-(2,6-dichlorophenyl)-5-oxo-7-phenyl-6-(phenylmethoxycarbonylamino)-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-3-carbonyl]amino]propanoate
CID 72164638
dimethyl (1S,2R,3S,6R,7R)-6-benzamido-1-(2,6-dichlorophenyl)-5-oxo-7-phenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-2,3-dicarboxylate
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N-(2,6-dichlorobenzoyl)-4-[2-[2-(methoxycarbonyl)ethenyl]phenyl]-L-phenylalanine methyl ester
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methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]phenyl]propanoate
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ethyl (1R,2R,7S)-2-benzamido-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 10552769
methyl (1R,2R,7S)-2-benzamido-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
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dimethyl (1R,2R,7S)-2-benzamido-7-(4-methylphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 21784816

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C(=O)OC)N2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2[C@H]1c1c(Cl)cccc1Cl.
What is the InChIKey of 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?
The InChIKey is GJXCXSWFALEAPE-SMIHKQSGSA-N. The full InChI is InChI=1S/C29H23Cl2N3O6/c1-39-28(37)21-24(20-18(30)14-9-15-19(20)31)33-23(16-10-5-3-6-11-16)22(27(36)34(33)25(21)29(38)40-2)32-26(35)17-12-7-4-8-13-17/h3-15,22-24H,1-2H3,(H,32,35)/t22-,23-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 580.42 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10507458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).