methyl 4-[(7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]benzoate

C20H18N2O3 — CID 134925537

IUPACmethyl 4-[(7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2=CN3C(=O)CCN3[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C20H18N2O3/c1-25-20(24)16-9-7-14(8-10-16)17-13-22-18(23)11-12-21(22)19(17)15-5-3-2-4-6-15/h2-10,13,19H,11-12H2,1H3/t19-/m1/s1
InChIKeyHWUMGMKUJIFTQZ-LJQANCHMSA-N
MW334.38 g/mol
LogP3.02
Rot. Bonds3

About methyl 4-[(7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]benzoate

methyl 4-[(7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]benzoate (PubChem CID 134925537) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl 4-[(7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]benzoate
PubChem CID134925537
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Namemethyl 4-[(7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2=CN3C(=O)CCN3[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C20H18N2O3/c1-25-20(24)16-9-7-14(8-10-16)17-13-22-18(23)11-12-21(22)19(17)15-5-3-2-4-6-15/h2-10,13,19H,11-12H2,1H3/t19-/m1/s1
InChIKeyHWUMGMKUJIFTQZ-LJQANCHMSA-N
XLogP3.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]benzoate?
The IUPAC name of methyl 4-[(7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]benzoate (CID 134925537) is methyl 4-[(7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]benzoate.
What is the SMILES notation for methyl 4-[(7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]benzoate?
The canonical SMILES for methyl 4-[(7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]benzoate is COC(=O)c1ccc(C2=CN3C(=O)CCN3[C@@H]2c2ccccc2)cc1.
What is the InChIKey of methyl 4-[(7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]benzoate?
The InChIKey is HWUMGMKUJIFTQZ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-25-20(24)16-9-7-14(8-10-16)17-13-22-18(23)11-12-21(22)19(17)15-5-3-2-4-6-15/h2-10,13,19H,11-12H2,1H3/t19-/m1/s1.
What are the key properties of methyl 4-[(7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]benzoate?
methyl 4-[(7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]benzoate has a molecular weight of 334.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]benzoate is sourced from PubChem (CID 134925537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).