methyl (1R,2R,7S)-2-benzamido-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate

C28H25N3O4 — CID 10647946

IUPACmethyl (1R,2R,7S)-2-benzamido-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCOC(=O)C1=C(C)N2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2[C@H]1c1ccccc1
InChIInChI=1S/C28H25N3O4/c1-18-22(28(34)35-2)24(19-12-6-3-7-13-19)31-25(20-14-8-4-9-15-20)23(27(33)30(18)31)29-26(32)21-16-10-5-11-17-21/h3-17,23-25H,1-2H3,(H,29,32)/t23-,24+,25-/m1/s1
InChIKeyHSXBGDMEUFVHIH-DSNGMDLFSA-N
MW467.53 g/mol
LogP3.79
Rot. Bonds5

About methyl (1R,2R,7S)-2-benzamido-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate

methyl (1R,2R,7S)-2-benzamido-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (PubChem CID 10647946) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is methyl (1R,2R,7S)-2-benzamido-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,7S)-2-benzamido-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
PubChem CID10647946
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Namemethyl (1R,2R,7S)-2-benzamido-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCOC(=O)C1=C(C)N2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2[C@H]1c1ccccc1
InChIInChI=1S/C28H25N3O4/c1-18-22(28(34)35-2)24(19-12-6-3-7-13-19)31-25(20-14-8-4-9-15-20)23(27(33)30(18)31)29-26(32)21-16-10-5-11-17-21/h3-17,23-25H,1-2H3,(H,29,32)/t23-,24+,25-/m1/s1
InChIKeyHSXBGDMEUFVHIH-DSNGMDLFSA-N
XLogP3.79
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

3-phenyl-3-({(2Z)-3-phenyl-2-[(phenylcarbonyl)amino]prop-2-enoyl}amino)propanoic acid
CID 6149002
Methyl 4-[[(2-benzamido-3-phenylpropanoyl)amino]methyl]benzoate
CID 42908944
ethyl 1-cyclohexyl-4-(cyclohexylamino)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 162643607
[(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate
CID 5321123
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
methyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-2,2-dimethyl-4-phenylbutanoate
CID 44191698
[(2S,3S,5R)-2-benzamido-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
CID 101484659
ethyl (1R,7R)-3-oxo-1,5,7-triphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101807638

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,7S)-2-benzamido-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The IUPAC name of methyl (1R,2R,7S)-2-benzamido-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (CID 10647946) is methyl (1R,2R,7S)-2-benzamido-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.
What is the SMILES notation for methyl (1R,2R,7S)-2-benzamido-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The canonical SMILES for methyl (1R,2R,7S)-2-benzamido-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is COC(=O)C1=C(C)N2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2[C@H]1c1ccccc1.
What is the InChIKey of methyl (1R,2R,7S)-2-benzamido-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The InChIKey is HSXBGDMEUFVHIH-DSNGMDLFSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-18-22(28(34)35-2)24(19-12-6-3-7-13-19)31-25(20-14-8-4-9-15-20)23(27(33)30(18)31)29-26(32)21-16-10-5-11-17-21/h3-17,23-25H,1-2H3,(H,29,32)/t23-,24+,25-/m1/s1.
What are the key properties of methyl (1R,2R,7S)-2-benzamido-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
methyl (1R,2R,7S)-2-benzamido-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate has a molecular weight of 467.53 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,7S)-2-benzamido-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is sourced from PubChem (CID 10647946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).