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

C27H23N3O4 — CID 132509099

IUPACmethyl (1S,2S,7R)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCOC(=O)C1=CN2C(=O)[C@@H](NC(=O)c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1
InChIInChI=1S/C27H23N3O4/c1-34-27(33)21-17-29-26(32)22(28-25(31)20-15-9-4-10-16-20)24(19-13-7-3-8-14-19)30(29)23(21)18-11-5-2-6-12-18/h2-17,22-24H,1H3,(H,28,31)/t22-,23+,24-/m0/s1
InChIKeyVLBNKMJYALYHRR-VXNXHJTFSA-N
MW453.50 g/mol
LogP3.40
Rot. Bonds5

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

methyl (1S,2S,7R)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (PubChem CID 132509099) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is methyl (1S,2S,7R)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,7R)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
PubChem CID132509099
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Namemethyl (1S,2S,7R)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCOC(=O)C1=CN2C(=O)[C@@H](NC(=O)c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1
InChIInChI=1S/C27H23N3O4/c1-34-27(33)21-17-29-26(32)22(28-25(31)20-15-9-4-10-16-20)24(19-13-7-3-8-14-19)30(29)23(21)18-11-5-2-6-12-18/h2-17,22-24H,1H3,(H,28,31)/t22-,23+,24-/m0/s1
InChIKeyVLBNKMJYALYHRR-VXNXHJTFSA-N
XLogP3.40
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl N-[(2S)-1-[(1R,2R,7S)-2-benzamido-3-oxo-1-phenyl-7-(3,4,5-trimethoxyphenyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]-1-oxopropan-2-yl]carbamate
CID 102365550
methyl (1R,2R,7S)-7-(4-nitrophenyl)-3-oxo-2-(phenylmethoxycarbonylamino)-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 132509108
methyl 1-(2,2-dimethylpropanoyl)-2-phenyl-2H-pyridine-3-carboxylate
CID 10732911
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CID 10566210
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CID 70574121
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CID 69008022
methyl 3-[[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]amino]but-2-enoate
CID 70577054
dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 7103627
methyl 2,3-diphenyl-3H-1,2-oxazole-4-carboxylate
CID 613667
methyl (6R,7S)-6-benzamido-7-(4-chlorophenyl)-5-oxo-2,3,6,7-tetrahydro-1H-indolizine-8-carboxylate
CID 71739113
N-(3-oxo-1-phenyl-5-pyridin-4-ylpyrazolidin-4-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,7R)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The IUPAC name of methyl (1S,2S,7R)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (CID 132509099) is methyl (1S,2S,7R)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.
What is the SMILES notation for methyl (1S,2S,7R)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The canonical SMILES for methyl (1S,2S,7R)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is COC(=O)C1=CN2C(=O)[C@@H](NC(=O)c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccccc1.
What is the InChIKey of methyl (1S,2S,7R)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The InChIKey is VLBNKMJYALYHRR-VXNXHJTFSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-34-27(33)21-17-29-26(32)22(28-25(31)20-15-9-4-10-16-20)24(19-13-7-3-8-14-19)30(29)23(21)18-11-5-2-6-12-18/h2-17,22-24H,1H3,(H,28,31)/t22-,23+,24-/m0/s1.
What are the key properties of methyl (1S,2S,7R)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
methyl (1S,2S,7R)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,7R)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is sourced from PubChem (CID 132509099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).