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

C31H30N4O6 — CID 10697998

IUPACdimethyl (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
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C31H30N4O6/c1-33(2)22-17-15-20(16-18-22)25-23(30(38)40-3)27(31(39)41-4)35-29(37)24(32-28(36)21-13-9-6-10-14-21)26(34(25)35)19-11-7-5-8-12-19/h5-18,24-26H,1-4H3,(H,32,36)/t24-,25+,26-/m1/s1
InChIKeyZTTMWOOFSOXSOP-UODIDJSMSA-N
MW554.60 g/mol
LogP3.01
Rot. Bonds7

About 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

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 (PubChem CID 10697998) has the molecular formula C31H30N4O6 and a molecular weight of 554.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID10697998
Molecular FormulaC31H30N4O6
Molecular Weight554.60 g/mol
Exact Mass554.22
IUPAC Namedimethyl (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
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C31H30N4O6/c1-33(2)22-17-15-20(16-18-22)25-23(30(38)40-3)27(31(39)41-4)35-29(37)24(32-28(36)21-13-9-6-10-14-21)26(34(25)35)19-11-7-5-8-12-19/h5-18,24-26H,1-4H3,(H,32,36)/t24-,25+,26-/m1/s1
InChIKeyZTTMWOOFSOXSOP-UODIDJSMSA-N
XLogP3.01
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarboxamido]-3-(4-phenylcarboxamidophenyl)-(2S)-propanoic acid
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CID 44240715
ethyl 4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 44204165
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ethyl 4-anilino-1-cyclohexyl-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 44204365
ethyl 1-(2-hydroxyethyl)-4-(4-methylanilino)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 44204370
Methyl (2S)-2-[[(2S)-2-[[4-[[2-(dimethylamino)acetyl]amino]benzoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoate
CID 44241092
methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[4-[(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]propanoyl]amino]propanoate
CID 56658398
methyl 5-oxo-2-phenyl-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrole-3-carboxylate
CID 162664036
methyl (2S)-2-[[(2S)-1-acetyl-4-[4-(dimethylamino)benzoyl]piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate
CID 11865555
ethyl 4-anilino-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 162674368
ethyl 5-oxo-2-phenyl-4-(4-propan-2-ylanilino)-1-(4-propan-2-ylphenyl)-2H-pyrrole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C(=O)OC)N2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2[C@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is ZTTMWOOFSOXSOP-UODIDJSMSA-N. The full InChI is InChI=1S/C31H30N4O6/c1-33(2)22-17-15-20(16-18-22)25-23(30(38)40-3)27(31(39)41-4)35-29(37)24(32-28(36)21-13-9-6-10-14-21)26(34(25)35)19-11-7-5-8-12-19/h5-18,24-26H,1-4H3,(H,32,36)/t24-,25+,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 554.60 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10697998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).