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

C34H24Cl6N4O6 — CID 124780419

IUPAC(1S,2S,3R,5S,6S,7R)-1,5-bis(4-chlorophenyl)-2,7-bis[(3,4-dichlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-3,6-dicarboxylic acid
SMILESO=C(O)[C@H]1[C@@H](c2ccc(Cl)cc2)N2[C@@H](C(=O)O)[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)[C@@H](c3ccc(Cl)cc3)N2[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C34H24Cl6N4O6/c35-17-5-1-15(2-6-17)27-25(31(45)41-19-9-11-21(37)23(39)13-19)30(34(49)50)44-28(16-3-7-18(36)8-4-16)26(33(47)48)29(43(27)44)32(46)42-20-10-12-22(38)24(40)14-20/h1-14,25-30H,(H,41,45)(H,42,46)(H,47,48)(H,49,50)/t25-,26-,27+,28+,29+,30+/m0/s1
InChIKeyJUOFPCWAYSJOOK-RWJWSVIKSA-N
MW797.31 g/mol
LogP8.35
Rot. Bonds8

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

(1S,2S,3R,5S,6S,7R)-1,5-bis(4-chlorophenyl)-2,7-bis[(3,4-dichlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-3,6-dicarboxylic acid (PubChem CID 124780419) has the molecular formula C34H24Cl6N4O6 and a molecular weight of 797.31 g/mol. Its IUPAC name is (1S,2S,3R,5S,6S,7R)-1,5-bis(4-chlorophenyl)-2,7-bis[(3,4-dichlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-3,6-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,5S,6S,7R)-1,5-bis(4-chlorophenyl)-2,7-bis[(3,4-dichlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-3,6-dicarboxylic acid
PubChem CID124780419
Molecular FormulaC34H24Cl6N4O6
Molecular Weight797.31 g/mol
Exact Mass793.98
IUPAC Name(1S,2S,3R,5S,6S,7R)-1,5-bis(4-chlorophenyl)-2,7-bis[(3,4-dichlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-3,6-dicarboxylic acid
SMILESO=C(O)[C@H]1[C@@H](c2ccc(Cl)cc2)N2[C@@H](C(=O)O)[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)[C@@H](c3ccc(Cl)cc3)N2[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C34H24Cl6N4O6/c35-17-5-1-15(2-6-17)27-25(31(45)41-19-9-11-21(37)23(39)13-19)30(34(49)50)44-28(16-3-7-18(36)8-4-16)26(33(47)48)29(43(27)44)32(46)42-20-10-12-22(38)24(40)14-20/h1-14,25-30H,(H,41,45)(H,42,46)(H,47,48)(H,49,50)/t25-,26-,27+,28+,29+,30+/m0/s1
InChIKeyJUOFPCWAYSJOOK-RWJWSVIKSA-N
XLogP8.35
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.31
LogP ≤ 58.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

(1S,2S,3S,5R,6S,7R)-1,5-bis(4-chlorophenyl)-2,7-bis[(4-fluorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-3,6-dicarboxylic acid
CID 124780142
(1S,2S,3S,5S,6S,7R)-1,5-bis(4-chlorophenyl)-2,7-bis[(4-fluorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-3,6-dicarboxylic acid
CID 124780145
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
3-[(3,4-dichlorophenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2803469
(1R,4R,6R,9R)-10,10-dichloro-N-(3,4-dichlorophenyl)tricyclo[7.1.0.04,6]decane-5-carboxamide
CID 98229321
(1S,2R,4R,5S,6R,7S)-7-[(4-chlorophenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 100861387
(1R,2S,3R,4S)-N-(3,4-dichlorophenyl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510777
(1R,2S,3S,4R)-3-[(3-chloro-4-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98287439
(1R,2R,3S,4S)-3-(4-carbamoylphenyl)-N-(3,4-dichlorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510771
trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 763889
(1R,2S,3R,4R)-3-[(4-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99721968
(1S,2S,4S,5R,6S,7S)-7-[(3-chloro-4-methylphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98269766

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S,6S,7R)-1,5-bis(4-chlorophenyl)-2,7-bis[(3,4-dichlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-3,6-dicarboxylic acid?
The IUPAC name of (1S,2S,3R,5S,6S,7R)-1,5-bis(4-chlorophenyl)-2,7-bis[(3,4-dichlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-3,6-dicarboxylic acid (CID 124780419) is (1S,2S,3R,5S,6S,7R)-1,5-bis(4-chlorophenyl)-2,7-bis[(3,4-dichlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-3,6-dicarboxylic acid.
What is the SMILES notation for (1S,2S,3R,5S,6S,7R)-1,5-bis(4-chlorophenyl)-2,7-bis[(3,4-dichlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-3,6-dicarboxylic acid?
The canonical SMILES for (1S,2S,3R,5S,6S,7R)-1,5-bis(4-chlorophenyl)-2,7-bis[(3,4-dichlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-3,6-dicarboxylic acid is O=C(O)[C@H]1[C@@H](c2ccc(Cl)cc2)N2[C@@H](C(=O)O)[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)[C@@H](c3ccc(Cl)cc3)N2[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1S,2S,3R,5S,6S,7R)-1,5-bis(4-chlorophenyl)-2,7-bis[(3,4-dichlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-3,6-dicarboxylic acid?
The InChIKey is JUOFPCWAYSJOOK-RWJWSVIKSA-N. The full InChI is InChI=1S/C34H24Cl6N4O6/c35-17-5-1-15(2-6-17)27-25(31(45)41-19-9-11-21(37)23(39)13-19)30(34(49)50)44-28(16-3-7-18(36)8-4-16)26(33(47)48)29(43(27)44)32(46)42-20-10-12-22(38)24(40)14-20/h1-14,25-30H,(H,41,45)(H,42,46)(H,47,48)(H,49,50)/t25-,26-,27+,28+,29+,30+/m0/s1.
What are the key properties of (1S,2S,3R,5S,6S,7R)-1,5-bis(4-chlorophenyl)-2,7-bis[(3,4-dichlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-3,6-dicarboxylic acid?
(1S,2S,3R,5S,6S,7R)-1,5-bis(4-chlorophenyl)-2,7-bis[(3,4-dichlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-3,6-dicarboxylic acid has a molecular weight of 797.31 g/mol, XLogP of 8.35, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5S,6S,7R)-1,5-bis(4-chlorophenyl)-2,7-bis[(3,4-dichlorophenyl)carbamoyl]-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazole-3,6-dicarboxylic acid is sourced from PubChem (CID 124780419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).