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

C27H25N3O4 — CID 102210635

IUPACmethyl (1R,3R,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](c2ccccc2)N2[C@H](c3ccccc3)[C@@H](NC(=O)c3ccccc3)C(=O)N12
InChIInChI=1S/C27H25N3O4/c1-34-27(33)22-17-21(18-11-5-2-6-12-18)29-24(19-13-7-3-8-14-19)23(26(32)30(22)29)28-25(31)20-15-9-4-10-16-20/h2-16,21-24H,17H2,1H3,(H,28,31)/t21-,22-,23-,24-/m1/s1
InChIKeySIYQAMDWBJEKQT-MOUTVQLLSA-N
MW455.51 g/mol
LogP3.27
Rot. Bonds5

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

methyl (1R,3R,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-3-carboxylate (PubChem CID 102210635) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is methyl (1R,3R,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-3-carboxylate
PubChem CID102210635
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Namemethyl (1R,3R,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](c2ccccc2)N2[C@H](c3ccccc3)[C@@H](NC(=O)c3ccccc3)C(=O)N12
InChIInChI=1S/C27H25N3O4/c1-34-27(33)22-17-21(18-11-5-2-6-12-18)29-24(19-13-7-3-8-14-19)23(26(32)30(22)29)28-25(31)20-15-9-4-10-16-20/h2-16,21-24H,17H2,1H3,(H,28,31)/t21-,22-,23-,24-/m1/s1
InChIKeySIYQAMDWBJEKQT-MOUTVQLLSA-N
XLogP3.27
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1R,3R,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-3-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-3-carboxylate?
The IUPAC name of methyl (1R,3R,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-3-carboxylate (CID 102210635) is methyl (1R,3R,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-3-carboxylate.
What is the SMILES notation for methyl (1R,3R,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-3-carboxylate?
The canonical SMILES for methyl (1R,3R,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-3-carboxylate is COC(=O)[C@H]1C[C@H](c2ccccc2)N2[C@H](c3ccccc3)[C@@H](NC(=O)c3ccccc3)C(=O)N12.
What is the InChIKey of methyl (1R,3R,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-3-carboxylate?
The InChIKey is SIYQAMDWBJEKQT-MOUTVQLLSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-34-27(33)22-17-21(18-11-5-2-6-12-18)29-24(19-13-7-3-8-14-19)23(26(32)30(22)29)28-25(31)20-15-9-4-10-16-20/h2-16,21-24H,17H2,1H3,(H,28,31)/t21-,22-,23-,24-/m1/s1.
What are the key properties of methyl (1R,3R,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-3-carboxylate?
methyl (1R,3R,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-3-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,6R,7R)-6-benzamido-5-oxo-1,7-diphenyl-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-3-carboxylate is sourced from PubChem (CID 102210635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).