2-(4-bromophenyl)-4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-chlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one

C27H21Br2ClN4O2 — CID 139229936

IUPAC2-(4-bromophenyl)-4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-chlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C(c1cccc(Cl)c1)c1c(C)[nH]n(-c2ccc(Br)cc2)c1=O
InChIInChI=1S/C27H21Br2ClN4O2/c1-15-23(26(35)33(31-15)21-10-6-18(28)7-11-21)25(17-4-3-5-20(30)14-17)24-16(2)32-34(27(24)36)22-12-8-19(29)9-13-22/h3-14,25,31-32H,1-2H3
InChIKeyGQLOKVYIFBZSSC-UHFFFAOYSA-N
MW628.75 g/mol
LogP6.62
Rot. Bonds5

About 2-(4-bromophenyl)-4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-chlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one

2-(4-bromophenyl)-4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-chlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 139229936) has the molecular formula C27H21Br2ClN4O2 and a molecular weight of 628.75 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-chlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-chlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
PubChem CID139229936
Molecular FormulaC27H21Br2ClN4O2
Molecular Weight628.75 g/mol
Exact Mass625.97
IUPAC Name2-(4-bromophenyl)-4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-chlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C(c1cccc(Cl)c1)c1c(C)[nH]n(-c2ccc(Br)cc2)c1=O
InChIInChI=1S/C27H21Br2ClN4O2/c1-15-23(26(35)33(31-15)21-10-6-18(28)7-11-21)25(17-4-3-5-20(30)14-17)24-16(2)32-34(27(24)36)22-12-8-19(29)9-13-22/h3-14,25,31-32H,1-2H3
InChIKeyGQLOKVYIFBZSSC-UHFFFAOYSA-N
XLogP6.62
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.75
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 19578633
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
CID 57384994
4-[(1R)-1-(3-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 1189539
2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-phenyl-1,2-oxazol-5-yl)methyl]-5-methyl-1H-pyrazol-3-one
CID 132542260
2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 19580185
2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 19577974
4-[(5-bromo-2-propan-2-yloxyphenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 91962670
4-[[4-(diethoxymethyl)phenyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139229969
4-[[6-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-pyridinyl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139229959
4-[(3-bromo-4-fluorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 132966713
4-[(5-chloro-2-hydroxy-3-iodophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50883477
4-[(3-chlorophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2841663

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-chlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-bromophenyl)-4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-chlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one (CID 139229936) is 2-(4-bromophenyl)-4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-chlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-bromophenyl)-4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-chlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-bromophenyl)-4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-chlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C(c1cccc(Cl)c1)c1c(C)[nH]n(-c2ccc(Br)cc2)c1=O.
What is the InChIKey of 2-(4-bromophenyl)-4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-chlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is GQLOKVYIFBZSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Br2ClN4O2/c1-15-23(26(35)33(31-15)21-10-6-18(28)7-11-21)25(17-4-3-5-20(30)14-17)24-16(2)32-34(27(24)36)22-12-8-19(29)9-13-22/h3-14,25,31-32H,1-2H3.
What are the key properties of 2-(4-bromophenyl)-4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-chlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
2-(4-bromophenyl)-4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-chlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 628.75 g/mol, XLogP of 6.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-chlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 139229936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).