methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate

C27H29N3O3 — CID 15442659

IUPACmethyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESC=CCN(CC=C)[C@@H]1C(=O)N2C(C)=C(C(=O)OC)[C@@H](c3ccccc3)N2[C@H]1c1ccccc1
InChIInChI=1S/C27H29N3O3/c1-5-17-28(18-6-2)25-24(21-15-11-8-12-16-21)30-23(20-13-9-7-10-14-20)22(27(32)33-4)19(3)29(30)26(25)31/h5-16,23-25H,1-2,17-18H2,3-4H3/t23-,24+,25+/m1/s1
InChIKeyDIXYVIDLQYLFTG-DSITVLBTSA-N
MW443.55 g/mol
LogP4.03
Rot. Bonds8

About methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate

methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (PubChem CID 15442659) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
PubChem CID15442659
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Namemethyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESC=CCN(CC=C)[C@@H]1C(=O)N2C(C)=C(C(=O)OC)[C@@H](c3ccccc3)N2[C@H]1c1ccccc1
InChIInChI=1S/C27H29N3O3/c1-5-17-28(18-6-2)25-24(21-15-11-8-12-16-21)30-23(20-13-9-7-10-14-20)22(27(32)33-4)19(3)29(30)26(25)31/h5-16,23-25H,1-2,17-18H2,3-4H3/t23-,24+,25+/m1/s1
InChIKeyDIXYVIDLQYLFTG-DSITVLBTSA-N
XLogP4.03
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate with MolForge

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Related Compounds

ethyl 1-cyclohexyl-4-(cyclohexylamino)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 162643607
ethyl 1-methyl-4-(methylamino)-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate
CID 279100
Ethyl 3,3-dimethyl-1-oxo-5-phenyl-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 72965972
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
ethyl (7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 12080106
tetramethyl 7,7-diphenyl-1H-pyrazolo[1,2-a]pyrazole-2,3,5,6-tetracarboxylate
CID 13017112
Dimethyl 6-methyl-7-oxo-4,4-diphenyl-1,5-diazabicyclo[3.2.0]hept-2-ene-2,3-dicarboxylate
CID 13017114
Dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethylphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
CID 101095700
methyl 3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101793278
ethyl (1R,7R)-3-oxo-1,5,7-triphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101807638
dimethyl (1R,2R,7S)-2-morpholin-4-yl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 102011115
dimethyl (1R,2R,7S)-2-[bis(prop-2-enyl)amino]-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 102011117

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The IUPAC name of methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (CID 15442659) is methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.
What is the SMILES notation for methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The canonical SMILES for methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is C=CCN(CC=C)[C@@H]1C(=O)N2C(C)=C(C(=O)OC)[C@@H](c3ccccc3)N2[C@H]1c1ccccc1.
What is the InChIKey of methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The InChIKey is DIXYVIDLQYLFTG-DSITVLBTSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-5-17-28(18-6-2)25-24(21-15-11-8-12-16-21)30-23(20-13-9-7-10-14-20)22(27(32)33-4)19(3)29(30)26(25)31/h5-16,23-25H,1-2,17-18H2,3-4H3/t23-,24+,25+/m1/s1.
What are the key properties of methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate has a molecular weight of 443.55 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is sourced from PubChem (CID 15442659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).