tetrabutyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate

C40H56N2O10 — CID 124824615

IUPACtetrabutyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate
SMILESCCCCOC(=O)[C@@H]1[C@@H](C(=O)OCCCC)N2[C@H](c3ccc(OC)cc3)[C@H](C(=O)OCCCC)[C@H](C(=O)OCCCC)N2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C40H56N2O10/c1-7-11-23-49-37(43)31-33(27-15-19-29(47-5)20-16-27)41-36(40(46)52-26-14-10-4)32(38(44)50-24-12-8-2)34(28-17-21-30(48-6)22-18-28)42(41)35(31)39(45)51-25-13-9-3/h15-22,31-36H,7-14,23-26H2,1-6H3/t31-,32-,33+,34+,35-,36+/m0/s1
InChIKeyNERKMJDVFQUVDB-BAMNLDOISA-N
MW724.89 g/mol
LogP6.38
Rot. Bonds20

About tetrabutyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate

tetrabutyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate (PubChem CID 124824615) has the molecular formula C40H56N2O10 and a molecular weight of 724.89 g/mol. Its IUPAC name is tetrabutyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate.

Molecular Properties

Compound Nametetrabutyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate
PubChem CID124824615
Molecular FormulaC40H56N2O10
Molecular Weight724.89 g/mol
Exact Mass724.39
IUPAC Nametetrabutyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate
SMILESCCCCOC(=O)[C@@H]1[C@@H](C(=O)OCCCC)N2[C@H](c3ccc(OC)cc3)[C@H](C(=O)OCCCC)[C@H](C(=O)OCCCC)N2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C40H56N2O10/c1-7-11-23-49-37(43)31-33(27-15-19-29(47-5)20-16-27)41-36(40(46)52-26-14-10-4)32(38(44)50-24-12-8-2)34(28-17-21-30(48-6)22-18-28)42(41)35(31)39(45)51-25-13-9-3/h15-22,31-36H,7-14,23-26H2,1-6H3/t31-,32-,33+,34+,35-,36+/m0/s1
InChIKeyNERKMJDVFQUVDB-BAMNLDOISA-N
XLogP6.38
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.89
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrabutyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate?
The IUPAC name of tetrabutyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate (CID 124824615) is tetrabutyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate.
What is the SMILES notation for tetrabutyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate?
The canonical SMILES for tetrabutyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate is CCCCOC(=O)[C@@H]1[C@@H](C(=O)OCCCC)N2[C@H](c3ccc(OC)cc3)[C@H](C(=O)OCCCC)[C@H](C(=O)OCCCC)N2[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of tetrabutyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate?
The InChIKey is NERKMJDVFQUVDB-BAMNLDOISA-N. The full InChI is InChI=1S/C40H56N2O10/c1-7-11-23-49-37(43)31-33(27-15-19-29(47-5)20-16-27)41-36(40(46)52-26-14-10-4)32(38(44)50-24-12-8-2)34(28-17-21-30(48-6)22-18-28)42(41)35(31)39(45)51-25-13-9-3/h15-22,31-36H,7-14,23-26H2,1-6H3/t31-,32-,33+,34+,35-,36+/m0/s1.
What are the key properties of tetrabutyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate?
tetrabutyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate has a molecular weight of 724.89 g/mol, XLogP of 6.38, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutyl (1S,2S,3R,5S,6S,7S)-1,5-bis(4-methoxyphenyl)-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,3,6,7-tetracarboxylate is sourced from PubChem (CID 124824615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).