(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

C34H26Cl2F2N4O6 — CID 124780145

IUPAC(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
SMILESO=C(Nc1ccc(F)cc1)[C@@H]1[C@@H](C(=O)O)N2[C@H](c3ccc(Cl)cc3)[C@H](C(=O)O)[C@H](C(=O)Nc3ccc(F)cc3)N2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C34H26Cl2F2N4O6/c35-19-5-1-17(2-6-19)27-25(31(43)39-23-13-9-21(37)10-14-23)30(34(47)48)42-28(18-3-7-20(36)8-4-18)26(33(45)46)29(41(27)42)32(44)40-24-15-11-22(38)12-16-24/h1-16,25-30H,(H,39,43)(H,40,44)(H,45,46)(H,47,48)/t25-,26-,27+,28+,29+,30-/m0/s1
InChIKeyDNFVNCWVDOFJGC-NFKBJNHLSA-N
MW695.51 g/mol
LogP6.02
Rot. Bonds8

About (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

(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 (PubChem CID 124780145) has the molecular formula C34H26Cl2F2N4O6 and a molecular weight of 695.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124780145
Molecular FormulaC34H26Cl2F2N4O6
Molecular Weight695.51 g/mol
Exact Mass694.12
IUPAC Name(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
SMILESO=C(Nc1ccc(F)cc1)[C@@H]1[C@@H](C(=O)O)N2[C@H](c3ccc(Cl)cc3)[C@H](C(=O)O)[C@H](C(=O)Nc3ccc(F)cc3)N2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C34H26Cl2F2N4O6/c35-19-5-1-17(2-6-19)27-25(31(43)39-23-13-9-21(37)10-14-23)30(34(47)48)42-28(18-3-7-20(36)8-4-18)26(33(45)46)29(41(27)42)32(44)40-24-15-11-22(38)12-16-24/h1-16,25-30H,(H,39,43)(H,40,44)(H,45,46)(H,47,48)/t25-,26-,27+,28+,29+,30-/m0/s1
InChIKeyDNFVNCWVDOFJGC-NFKBJNHLSA-N
XLogP6.02
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.51
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 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,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
(3R,4S,5R)-3-(4-chlorophenyl)-4-[(4-fluorophenyl)carbamoyl]-2-phenyl-1,2-oxazolidine-5-carboxylic acid
CID 26371547
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
(2R,3S)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 40636498
(1R,2R,3R,4S)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 1223401
(1S,2R,3R,4R)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11871833
(1R,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124579476
(1R,2S,3R,4R)-3-[(4-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99721968
(1S,2R,4R,5S,6R,7S)-7-[(4-chlorophenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 100861387
(3S,4S,5R)-4-[(4-fluorophenyl)carbamoyl]-2,3-diphenyl-1,2-oxazolidine-5-carboxylic acid
CID 7353086
(3S,4S,5R)-4-[(4-chlorophenyl)carbamoyl]-2,3-diphenyl-1,2-oxazolidine-5-carboxylic acid
CID 51505881

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ccc(F)cc1)[C@@H]1[C@@H](C(=O)O)N2[C@H](c3ccc(Cl)cc3)[C@H](C(=O)O)[C@H](C(=O)Nc3ccc(F)cc3)N2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is DNFVNCWVDOFJGC-NFKBJNHLSA-N. The full InChI is InChI=1S/C34H26Cl2F2N4O6/c35-19-5-1-17(2-6-19)27-25(31(43)39-23-13-9-21(37)10-14-23)30(34(47)48)42-28(18-3-7-20(36)8-4-18)26(33(45)46)29(41(27)42)32(44)40-24-15-11-22(38)12-16-24/h1-16,25-30H,(H,39,43)(H,40,44)(H,45,46)(H,47,48)/t25-,26-,27+,28+,29+,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 695.51 g/mol, XLogP of 6.02, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124780145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).