4-[[4-[(4-bromophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

C22H21BrN4O3 — CID 3485373

IUPAC4-[[4-[(4-bromophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(OCc2ccc(Br)cc2)cc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C22H21BrN4O3/c1-12-18(21(28)26-24-12)20(19-13(2)25-27-22(19)29)15-5-9-17(10-6-15)30-11-14-3-7-16(23)8-4-14/h3-10,20H,11H2,1-2H3,(H2,24,26,28)(H2,25,27,29)
InChIKeyOJJGFNYVVYACKT-UHFFFAOYSA-N
MW469.34 g/mol
LogP3.86
Rot. Bonds6

About 4-[[4-[(4-bromophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[[4-[(4-bromophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 3485373) has the molecular formula C22H21BrN4O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is 4-[[4-[(4-bromophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[[4-[(4-bromophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID3485373
Molecular FormulaC22H21BrN4O3
Molecular Weight469.34 g/mol
Exact Mass468.08
IUPAC Name4-[[4-[(4-bromophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(OCc2ccc(Br)cc2)cc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C22H21BrN4O3/c1-12-18(21(28)26-24-12)20(19-13(2)25-27-22(19)29)15-5-9-17(10-6-15)30-11-14-3-7-16(23)8-4-14/h3-10,20H,11H2,1-2H3,(H2,24,26,28)(H2,25,27,29)
InChIKeyOJJGFNYVVYACKT-UHFFFAOYSA-N
XLogP3.86
TPSA106.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-bromophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[[4-[(4-bromophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 3485373) is 4-[[4-[(4-bromophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[[4-[(4-bromophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[[4-[(4-bromophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1C(c1ccc(OCc2ccc(Br)cc2)cc1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 4-[[4-[(4-bromophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is OJJGFNYVVYACKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3/c1-12-18(21(28)26-24-12)20(19-13(2)25-27-22(19)29)15-5-9-17(10-6-15)30-11-14-3-7-16(23)8-4-14/h3-10,20H,11H2,1-2H3,(H2,24,26,28)(H2,25,27,29).
What are the key properties of 4-[[4-[(4-bromophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[[4-[(4-bromophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 469.34 g/mol, XLogP of 3.86, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-bromophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3485373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).