4-[(6-bromo-1,3-benzodioxol-5-yl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one

C28H23BrN4O4 — CID 126373580

IUPAC4-[(6-bromo-1,3-benzodioxol-5-yl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
SMILESCc1ccc(-c2[nH][nH]c(=O)c2C(c2cc3c(cc2Br)OCO3)c2c(-c3ccc(C)cc3)[nH][nH]c2=O)cc1
InChIInChI=1S/C28H23BrN4O4/c1-14-3-7-16(8-4-14)25-23(27(34)32-30-25)22(18-11-20-21(12-19(18)29)37-13-36-20)24-26(31-33-28(24)35)17-9-5-15(2)6-10-17/h3-12,22H,13H2,1-2H3,(H2,30,32,34)(H2,31,33,35)
InChIKeySXSSHVPWQSPCDY-UHFFFAOYSA-N
MW559.42 g/mol
LogP5.34
Rot. Bonds5

About 4-[(6-bromo-1,3-benzodioxol-5-yl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one

4-[(6-bromo-1,3-benzodioxol-5-yl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one (PubChem CID 126373580) has the molecular formula C28H23BrN4O4 and a molecular weight of 559.42 g/mol. Its IUPAC name is 4-[(6-bromo-1,3-benzodioxol-5-yl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(6-bromo-1,3-benzodioxol-5-yl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
PubChem CID126373580
Molecular FormulaC28H23BrN4O4
Molecular Weight559.42 g/mol
Exact Mass558.09
IUPAC Name4-[(6-bromo-1,3-benzodioxol-5-yl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
SMILESCc1ccc(-c2[nH][nH]c(=O)c2C(c2cc3c(cc2Br)OCO3)c2c(-c3ccc(C)cc3)[nH][nH]c2=O)cc1
InChIInChI=1S/C28H23BrN4O4/c1-14-3-7-16(8-4-14)25-23(27(34)32-30-25)22(18-11-20-21(12-19(18)29)37-13-36-20)24-26(31-33-28(24)35)17-9-5-15(2)6-10-17/h3-12,22H,13H2,1-2H3,(H2,30,32,34)(H2,31,33,35)
InChIKeySXSSHVPWQSPCDY-UHFFFAOYSA-N
XLogP5.34
TPSA115.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.42
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[(6-bromo-1,3-benzodioxol-5-yl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one with MolForge

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Related Compounds

6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441059
5-bromo-6-(dimethoxymethyl)-1,3-benzodioxole
CID 11054906
2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
CID 117439384
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-ol
CID 130699884
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 131174604
5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-prop-2-ynoxyphenyl)methyl]-1,2-dihydropyrazol-3-one
CID 126375214
methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 105426519
5-bromo-6-[(4-methylphenyl)sulfanylmethyl]-1,3-benzodioxole
CID 825356
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171250775
methane;5-methyl-1,3-benzodioxole;1,4-xylene
CID 160857167
ethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171867408
(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 81347851

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-1,3-benzodioxol-5-yl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(6-bromo-1,3-benzodioxol-5-yl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one (CID 126373580) is 4-[(6-bromo-1,3-benzodioxol-5-yl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(6-bromo-1,3-benzodioxol-5-yl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(6-bromo-1,3-benzodioxol-5-yl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one is Cc1ccc(-c2[nH][nH]c(=O)c2C(c2cc3c(cc2Br)OCO3)c2c(-c3ccc(C)cc3)[nH][nH]c2=O)cc1.
What is the InChIKey of 4-[(6-bromo-1,3-benzodioxol-5-yl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
The InChIKey is SXSSHVPWQSPCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN4O4/c1-14-3-7-16(8-4-14)25-23(27(34)32-30-25)22(18-11-20-21(12-19(18)29)37-13-36-20)24-26(31-33-28(24)35)17-9-5-15(2)6-10-17/h3-12,22H,13H2,1-2H3,(H2,30,32,34)(H2,31,33,35).
What are the key properties of 4-[(6-bromo-1,3-benzodioxol-5-yl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
4-[(6-bromo-1,3-benzodioxol-5-yl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 559.42 g/mol, XLogP of 5.34, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-1,3-benzodioxol-5-yl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 126373580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).