1,5-bis(3-bromophenyl)-2,4-bis[5-(2,5-dichlorophenyl)-3,4-dihydropyrazol-2-yl]pentan-3-one

C35H28Br2Cl4N4O — CID 174703520

IUPAC1,5-bis(3-bromophenyl)-2,4-bis[5-(2,5-dichlorophenyl)-3,4-dihydropyrazol-2-yl]pentan-3-one
SMILESO=C(C(Cc1cccc(Br)c1)N1CCC(c2cc(Cl)ccc2Cl)=N1)C(Cc1cccc(Br)c1)N1CCC(c2cc(Cl)ccc2Cl)=N1
InChIInChI=1S/C35H28Br2Cl4N4O/c36-23-5-1-3-21(15-23)17-33(44-13-11-31(42-44)27-19-25(38)7-9-29(27)40)35(46)34(18-22-4-2-6-24(37)16-22)45-14-12-32(43-45)28-20-26(39)8-10-30(28)41/h1-10,15-16,19-20,33-34H,11-14,17-18H2
InChIKeySHQYURNDHBNQNV-UHFFFAOYSA-N
MW822.26 g/mol
LogP10.14
Rot. Bonds10

About 1,5-bis(3-bromophenyl)-2,4-bis[5-(2,5-dichlorophenyl)-3,4-dihydropyrazol-2-yl]pentan-3-one

1,5-bis(3-bromophenyl)-2,4-bis[5-(2,5-dichlorophenyl)-3,4-dihydropyrazol-2-yl]pentan-3-one (PubChem CID 174703520) has the molecular formula C35H28Br2Cl4N4O and a molecular weight of 822.26 g/mol. Its IUPAC name is 1,5-bis(3-bromophenyl)-2,4-bis[5-(2,5-dichlorophenyl)-3,4-dihydropyrazol-2-yl]pentan-3-one.

Molecular Properties

Compound Name1,5-bis(3-bromophenyl)-2,4-bis[5-(2,5-dichlorophenyl)-3,4-dihydropyrazol-2-yl]pentan-3-one
PubChem CID174703520
Molecular FormulaC35H28Br2Cl4N4O
Molecular Weight822.26 g/mol
Exact Mass817.94
IUPAC Name1,5-bis(3-bromophenyl)-2,4-bis[5-(2,5-dichlorophenyl)-3,4-dihydropyrazol-2-yl]pentan-3-one
SMILESO=C(C(Cc1cccc(Br)c1)N1CCC(c2cc(Cl)ccc2Cl)=N1)C(Cc1cccc(Br)c1)N1CCC(c2cc(Cl)ccc2Cl)=N1
InChIInChI=1S/C35H28Br2Cl4N4O/c36-23-5-1-3-21(15-23)17-33(44-13-11-31(42-44)27-19-25(38)7-9-29(27)40)35(46)34(18-22-4-2-6-24(37)16-22)45-14-12-32(43-45)28-20-26(39)8-10-30(28)41/h1-10,15-16,19-20,33-34H,11-14,17-18H2
InChIKeySHQYURNDHBNQNV-UHFFFAOYSA-N
XLogP10.14
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.26
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(3-bromophenyl)-2,4-bis[5-(2,5-dichlorophenyl)-3,4-dihydropyrazol-2-yl]pentan-3-one?
The IUPAC name of 1,5-bis(3-bromophenyl)-2,4-bis[5-(2,5-dichlorophenyl)-3,4-dihydropyrazol-2-yl]pentan-3-one (CID 174703520) is 1,5-bis(3-bromophenyl)-2,4-bis[5-(2,5-dichlorophenyl)-3,4-dihydropyrazol-2-yl]pentan-3-one.
What is the SMILES notation for 1,5-bis(3-bromophenyl)-2,4-bis[5-(2,5-dichlorophenyl)-3,4-dihydropyrazol-2-yl]pentan-3-one?
The canonical SMILES for 1,5-bis(3-bromophenyl)-2,4-bis[5-(2,5-dichlorophenyl)-3,4-dihydropyrazol-2-yl]pentan-3-one is O=C(C(Cc1cccc(Br)c1)N1CCC(c2cc(Cl)ccc2Cl)=N1)C(Cc1cccc(Br)c1)N1CCC(c2cc(Cl)ccc2Cl)=N1.
What is the InChIKey of 1,5-bis(3-bromophenyl)-2,4-bis[5-(2,5-dichlorophenyl)-3,4-dihydropyrazol-2-yl]pentan-3-one?
The InChIKey is SHQYURNDHBNQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28Br2Cl4N4O/c36-23-5-1-3-21(15-23)17-33(44-13-11-31(42-44)27-19-25(38)7-9-29(27)40)35(46)34(18-22-4-2-6-24(37)16-22)45-14-12-32(43-45)28-20-26(39)8-10-30(28)41/h1-10,15-16,19-20,33-34H,11-14,17-18H2.
What are the key properties of 1,5-bis(3-bromophenyl)-2,4-bis[5-(2,5-dichlorophenyl)-3,4-dihydropyrazol-2-yl]pentan-3-one?
1,5-bis(3-bromophenyl)-2,4-bis[5-(2,5-dichlorophenyl)-3,4-dihydropyrazol-2-yl]pentan-3-one has a molecular weight of 822.26 g/mol, XLogP of 10.14, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(3-bromophenyl)-2,4-bis[5-(2,5-dichlorophenyl)-3,4-dihydropyrazol-2-yl]pentan-3-one is sourced from PubChem (CID 174703520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).