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

C29H25N3O6 — CID 10529732

IUPACdimethyl (1R,2R,7S)-2-benzamido-3-oxo-1,7-diphenyl-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]1c1ccccc1
InChIInChI=1S/C29H25N3O6/c1-37-28(35)21-23(18-12-6-3-7-13-18)31-24(19-14-8-4-9-15-19)22(27(34)32(31)25(21)29(36)38-2)30-26(33)20-16-10-5-11-17-20/h3-17,22-24H,1-2H3,(H,30,33)/t22-,23+,24-/m1/s1
InChIKeyKVDMKZWKLTUTMO-TZRRMPRUSA-N
MW511.53 g/mol
LogP2.94
Rot. Bonds6

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

dimethyl (1R,2R,7S)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate (PubChem CID 10529732) has the molecular formula C29H25N3O6 and a molecular weight of 511.53 g/mol. Its IUPAC name is dimethyl (1R,2R,7S)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,7S)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
PubChem CID10529732
Molecular FormulaC29H25N3O6
Molecular Weight511.53 g/mol
Exact Mass511.17
IUPAC Namedimethyl (1R,2R,7S)-2-benzamido-3-oxo-1,7-diphenyl-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]1c1ccccc1
InChIInChI=1S/C29H25N3O6/c1-37-28(35)21-23(18-12-6-3-7-13-18)31-24(19-14-8-4-9-15-19)22(27(34)32(31)25(21)29(36)38-2)30-26(33)20-16-10-5-11-17-20/h3-17,22-24H,1-2H3,(H,30,33)/t22-,23+,24-/m1/s1
InChIKeyKVDMKZWKLTUTMO-TZRRMPRUSA-N
XLogP2.94
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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Methyl 2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoate
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methyl (2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
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[(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate
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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
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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

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,7S)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
The IUPAC name of 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) is dimethyl (1R,2R,7S)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,7S)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,7S)-2-benzamido-3-oxo-1,7-diphenyl-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]1c1ccccc1.
What is the InChIKey of dimethyl (1R,2R,7S)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
The InChIKey is KVDMKZWKLTUTMO-TZRRMPRUSA-N. The full InChI is InChI=1S/C29H25N3O6/c1-37-28(35)21-23(18-12-6-3-7-13-18)31-24(19-14-8-4-9-15-19)22(27(34)32(31)25(21)29(36)38-2)30-26(33)20-16-10-5-11-17-20/h3-17,22-24H,1-2H3,(H,30,33)/t22-,23+,24-/m1/s1.
What are the key properties of dimethyl (1R,2R,7S)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
dimethyl (1R,2R,7S)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate has a molecular weight of 511.53 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,7S)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate is sourced from PubChem (CID 10529732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).