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

C29H31N3O6 — CID 102011118

IUPACdimethyl (1R,2R,7S)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
SMILESC=CCN(CC=C)[C@H]1C(=O)N2C(C(=O)OC)=C(C(=O)OC)[C@H](c3ccc(OC)cc3)N2[C@@H]1c1ccccc1
InChIInChI=1S/C29H31N3O6/c1-6-17-30(18-7-2)26-24(19-11-9-8-10-12-19)31-23(20-13-15-21(36-3)16-14-20)22(28(34)37-4)25(29(35)38-5)32(31)27(26)33/h6-16,23-24,26H,1-2,17-18H2,3-5H3/t23-,24+,26+/m0/s1
InChIKeyIIRDUQVRTTVEQI-BFLUCZKCSA-N
MW517.58 g/mol
LogP3.19
Rot. Bonds10

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

dimethyl (1R,2R,7S)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate (PubChem CID 102011118) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is dimethyl (1R,2R,7S)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,7S)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
PubChem CID102011118
Molecular FormulaC29H31N3O6
Molecular Weight517.58 g/mol
Exact Mass517.22
IUPAC Namedimethyl (1R,2R,7S)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
SMILESC=CCN(CC=C)[C@H]1C(=O)N2C(C(=O)OC)=C(C(=O)OC)[C@H](c3ccc(OC)cc3)N2[C@@H]1c1ccccc1
InChIInChI=1S/C29H31N3O6/c1-6-17-30(18-7-2)26-24(19-11-9-8-10-12-19)31-23(20-13-15-21(36-3)16-14-20)22(28(34)37-4)25(29(35)38-5)32(31)27(26)33/h6-16,23-24,26H,1-2,17-18H2,3-5H3/t23-,24+,26+/m0/s1
InChIKeyIIRDUQVRTTVEQI-BFLUCZKCSA-N
XLogP3.19
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(2R,3R,4S)-2-(4-Methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-4-phenyl-pyrrolidine-3-carboxylic acid
CID 10549516
methyl 4-(4-methoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6491708
2-(4-Methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 22322581
2-[4-(4-Methoxyphenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]-N-(propan-2-YL)acetamide
CID 91887159
4-(4-ethoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione
CID 91887182
ethyl (7R)-7-(4-methoxyphenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 132255165
dimethyl (1R,2R,7S)-2-benzamido-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 10840193
3-[3R-Benzyl-1-(4-methoxybenzyl)-2-oxo-pyrrolidin-3-yl]-4S-phenyl-oxazolidin-2-one (7a)
CID 11547028
Ethyl 5-(4-methoxyphenyl)-2,3-dihydro-1h,5h-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 12084032
Dimethyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
CID 15505762
Dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethoxyphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
CID 101095701
Methyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate
CID 101095713

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,7S)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,7S)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate (CID 102011118) is dimethyl (1R,2R,7S)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-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)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,7S)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate is C=CCN(CC=C)[C@H]1C(=O)N2C(C(=O)OC)=C(C(=O)OC)[C@H](c3ccc(OC)cc3)N2[C@@H]1c1ccccc1.
What is the InChIKey of dimethyl (1R,2R,7S)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
The InChIKey is IIRDUQVRTTVEQI-BFLUCZKCSA-N. The full InChI is InChI=1S/C29H31N3O6/c1-6-17-30(18-7-2)26-24(19-11-9-8-10-12-19)31-23(20-13-15-21(36-3)16-14-20)22(28(34)37-4)25(29(35)38-5)32(31)27(26)33/h6-16,23-24,26H,1-2,17-18H2,3-5H3/t23-,24+,26+/m0/s1.
What are the key properties of dimethyl (1R,2R,7S)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
dimethyl (1R,2R,7S)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate has a molecular weight of 517.58 g/mol, XLogP of 3.19, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,7S)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate is sourced from PubChem (CID 102011118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).