dibutyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-chlorophenyl)-3,7-bis[(4-chlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylate

C42H42Cl4N4O6 — CID 124822055

IUPACdibutyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-chlorophenyl)-3,7-bis[(4-chlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1[C@@H](C(=O)Nc2ccc(Cl)cc2)N2[C@H](c3ccc(Cl)cc3)[C@H](C(=O)OCCCC)[C@H](C(=O)Nc3ccc(Cl)cc3)N2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C42H42Cl4N4O6/c1-3-5-23-55-41(53)33-35(25-7-11-27(43)12-8-25)49-38(40(52)48-32-21-17-30(46)18-22-32)34(42(54)56-24-6-4-2)36(26-9-13-28(44)14-10-26)50(49)37(33)39(51)47-31-19-15-29(45)16-20-31/h7-22,33-38H,3-6,23-24H2,1-2H3,(H,47,51)(H,48,52)/t33-,34-,35+,36+,37-,38+/m0/s1
InChIKeyNYVRLOBMKFZPCR-BDRFCXPFSA-N
MW840.63 g/mol
LogP9.56
Rot. Bonds14

About dibutyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-chlorophenyl)-3,7-bis[(4-chlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylate

dibutyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-chlorophenyl)-3,7-bis[(4-chlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylate (PubChem CID 124822055) has the molecular formula C42H42Cl4N4O6 and a molecular weight of 840.63 g/mol. Its IUPAC name is dibutyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-chlorophenyl)-3,7-bis[(4-chlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylate.

Molecular Properties

Compound Namedibutyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-chlorophenyl)-3,7-bis[(4-chlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylate
PubChem CID124822055
Molecular FormulaC42H42Cl4N4O6
Molecular Weight840.63 g/mol
Exact Mass838.19
IUPAC Namedibutyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-chlorophenyl)-3,7-bis[(4-chlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1[C@@H](C(=O)Nc2ccc(Cl)cc2)N2[C@H](c3ccc(Cl)cc3)[C@H](C(=O)OCCCC)[C@H](C(=O)Nc3ccc(Cl)cc3)N2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C42H42Cl4N4O6/c1-3-5-23-55-41(53)33-35(25-7-11-27(43)12-8-25)49-38(40(52)48-32-21-17-30(46)18-22-32)34(42(54)56-24-6-4-2)36(26-9-13-28(44)14-10-26)50(49)37(33)39(51)47-31-19-15-29(45)16-20-31/h7-22,33-38H,3-6,23-24H2,1-2H3,(H,47,51)(H,48,52)/t33-,34-,35+,36+,37-,38+/m0/s1
InChIKeyNYVRLOBMKFZPCR-BDRFCXPFSA-N
XLogP9.56
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.63
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dibutyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-chlorophenyl)-3,7-bis[(4-chlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dibutyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-chlorophenyl)-3,7-bis[(4-chlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylate?
The IUPAC name of dibutyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-chlorophenyl)-3,7-bis[(4-chlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylate (CID 124822055) is dibutyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-chlorophenyl)-3,7-bis[(4-chlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylate.
What is the SMILES notation for dibutyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-chlorophenyl)-3,7-bis[(4-chlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylate?
The canonical SMILES for dibutyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-chlorophenyl)-3,7-bis[(4-chlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylate is CCCCOC(=O)[C@@H]1[C@@H](C(=O)Nc2ccc(Cl)cc2)N2[C@H](c3ccc(Cl)cc3)[C@H](C(=O)OCCCC)[C@H](C(=O)Nc3ccc(Cl)cc3)N2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of dibutyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-chlorophenyl)-3,7-bis[(4-chlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylate?
The InChIKey is NYVRLOBMKFZPCR-BDRFCXPFSA-N. The full InChI is InChI=1S/C42H42Cl4N4O6/c1-3-5-23-55-41(53)33-35(25-7-11-27(43)12-8-25)49-38(40(52)48-32-21-17-30(46)18-22-32)34(42(54)56-24-6-4-2)36(26-9-13-28(44)14-10-26)50(49)37(33)39(51)47-31-19-15-29(45)16-20-31/h7-22,33-38H,3-6,23-24H2,1-2H3,(H,47,51)(H,48,52)/t33-,34-,35+,36+,37-,38+/m0/s1.
What are the key properties of dibutyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-chlorophenyl)-3,7-bis[(4-chlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylate?
dibutyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-chlorophenyl)-3,7-bis[(4-chlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylate has a molecular weight of 840.63 g/mol, XLogP of 9.56, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (1S,2S,3S,5S,6S,7R)-1,5-bis(4-chlorophenyl)-3,7-bis[(4-chlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-2,6-dicarboxylate is sourced from PubChem (CID 124822055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).