dimethyl (1R,2R,7S)-7-(4-methoxyphenyl)-2-morpholin-4-yl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate

C27H29N3O7 — CID 102011116

IUPACdimethyl (1R,2R,7S)-7-(4-methoxyphenyl)-2-morpholin-4-yl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)[C@H](N3CCOCC3)[C@@H](c3ccccc3)N2[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C27H29N3O7/c1-34-19-11-9-18(10-12-19)21-20(26(32)35-2)23(27(33)36-3)30-25(31)24(28-13-15-37-16-14-28)22(29(21)30)17-7-5-4-6-8-17/h4-12,21-22,24H,13-16H2,1-3H3/t21-,22+,24+/m0/s1
InChIKeyXQHCTJWMJFPUIZ-WMTXJRDZSA-N
MW507.54 g/mol
LogP1.85
Rot. Bonds6

About dimethyl (1R,2R,7S)-7-(4-methoxyphenyl)-2-morpholin-4-yl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate

dimethyl (1R,2R,7S)-7-(4-methoxyphenyl)-2-morpholin-4-yl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate (PubChem CID 102011116) has the molecular formula C27H29N3O7 and a molecular weight of 507.54 g/mol. Its IUPAC name is dimethyl (1R,2R,7S)-7-(4-methoxyphenyl)-2-morpholin-4-yl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,7S)-7-(4-methoxyphenyl)-2-morpholin-4-yl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
PubChem CID102011116
Molecular FormulaC27H29N3O7
Molecular Weight507.54 g/mol
Exact Mass507.20
IUPAC Namedimethyl (1R,2R,7S)-7-(4-methoxyphenyl)-2-morpholin-4-yl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)[C@H](N3CCOCC3)[C@@H](c3ccccc3)N2[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C27H29N3O7/c1-34-19-11-9-18(10-12-19)21-20(26(32)35-2)23(27(33)36-3)30-25(31)24(28-13-15-37-16-14-28)22(29(21)30)17-7-5-4-6-8-17/h4-12,21-22,24H,13-16H2,1-3H3/t21-,22+,24+/m0/s1
InChIKeyXQHCTJWMJFPUIZ-WMTXJRDZSA-N
XLogP1.85
TPSA97.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze dimethyl (1R,2R,7S)-7-(4-methoxyphenyl)-2-morpholin-4-yl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[(4-Ethylpiperazin-1-YL)(4-methoxyphenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methyl-1,2-dihydropyridin-2-one
CID 54703748
3-Hydroxy-5-(4-methoxy-phenyl)-4-(4-methyl-benzoyl)-1-(3-morpholin-4-yl-propyl)-1,5-dihydro-pyrrol-2-one
CID 5954307
3-Hydroxy-4-(4-methoxy-benzoyl)-5-(4-methoxy-phenyl)-1-(3-morpholin-4-yl-propyl)-1,5-dihydro-pyrrol-2-one
CID 17037742
Cambridge id 6641947
CID 2907839
Cambridge id 6904377
CID 2918487
4-(4-Methoxyphenyl)-1-[2-(4-methylpiperidin-1-YL)-2-oxoethyl]-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidine-2,5-dione
CID 91887156
Cambridge id 6670747
CID 2909530
4-benzoyl-3-hydroxy-5-(4-methoxyphenyl)-1-(2-morpholinoethyl)-1H-pyrrol-2(5H)-one
CID 5732053
4-Benzoyl-3-hydroxy-5-(4-methoxy-phenyl)-1-(3-morpholin-4-yl-propyl)-1,5-dihydro-pyrrol-2-one
CID 6201347
4-(4-ethoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione
CID 91887182
4-(4-Ethoxyphenyl)-1-[2-(4-methylpiperidin-1-YL)-2-oxoethyl]-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidine-2,5-dione
CID 91887183
ethyl (7R)-7-(4-methoxyphenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 132255165

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,7S)-7-(4-methoxyphenyl)-2-morpholin-4-yl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,7S)-7-(4-methoxyphenyl)-2-morpholin-4-yl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate (CID 102011116) is dimethyl (1R,2R,7S)-7-(4-methoxyphenyl)-2-morpholin-4-yl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,7S)-7-(4-methoxyphenyl)-2-morpholin-4-yl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,7S)-7-(4-methoxyphenyl)-2-morpholin-4-yl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2C(=O)[C@H](N3CCOCC3)[C@@H](c3ccccc3)N2[C@H]1c1ccc(OC)cc1.
What is the InChIKey of dimethyl (1R,2R,7S)-7-(4-methoxyphenyl)-2-morpholin-4-yl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
The InChIKey is XQHCTJWMJFPUIZ-WMTXJRDZSA-N. The full InChI is InChI=1S/C27H29N3O7/c1-34-19-11-9-18(10-12-19)21-20(26(32)35-2)23(27(33)36-3)30-25(31)24(28-13-15-37-16-14-28)22(29(21)30)17-7-5-4-6-8-17/h4-12,21-22,24H,13-16H2,1-3H3/t21-,22+,24+/m0/s1.
What are the key properties of dimethyl (1R,2R,7S)-7-(4-methoxyphenyl)-2-morpholin-4-yl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
dimethyl (1R,2R,7S)-7-(4-methoxyphenyl)-2-morpholin-4-yl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate has a molecular weight of 507.54 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,7S)-7-(4-methoxyphenyl)-2-morpholin-4-yl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate is sourced from PubChem (CID 102011116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).