4-[(3,5-dibromo-2-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

C15H14Br2N4O3 — CID 4673809

IUPAC4-[(3,5-dibromo-2-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1cc(Br)cc(Br)c1O)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C15H14Br2N4O3/c1-5-10(14(23)20-18-5)12(11-6(2)19-21-15(11)24)8-3-7(16)4-9(17)13(8)22/h3-4,12,22H,1-2H3,(H2,18,20,23)(H2,19,21,24)
InChIKeyOKFZYZMXVSKBRS-UHFFFAOYSA-N
MW458.11 g/mol
LogP2.75
Rot. Bonds3

About 4-[(3,5-dibromo-2-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[(3,5-dibromo-2-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 4673809) has the molecular formula C15H14Br2N4O3 and a molecular weight of 458.11 g/mol. Its IUPAC name is 4-[(3,5-dibromo-2-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(3,5-dibromo-2-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID4673809
Molecular FormulaC15H14Br2N4O3
Molecular Weight458.11 g/mol
Exact Mass455.94
IUPAC Name4-[(3,5-dibromo-2-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1cc(Br)cc(Br)c1O)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C15H14Br2N4O3/c1-5-10(14(23)20-18-5)12(11-6(2)19-21-15(11)24)8-3-7(16)4-9(17)13(8)22/h3-4,12,22H,1-2H3,(H2,18,20,23)(H2,19,21,24)
InChIKeyOKFZYZMXVSKBRS-UHFFFAOYSA-N
XLogP2.75
TPSA117.53 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.11
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Analyze 4-[(3,5-dibromo-2-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dibromo-2-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(3,5-dibromo-2-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 4673809) is 4-[(3,5-dibromo-2-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(3,5-dibromo-2-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(3,5-dibromo-2-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1C(c1cc(Br)cc(Br)c1O)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 4-[(3,5-dibromo-2-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is OKFZYZMXVSKBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N4O3/c1-5-10(14(23)20-18-5)12(11-6(2)19-21-15(11)24)8-3-7(16)4-9(17)13(8)22/h3-4,12,22H,1-2H3,(H2,18,20,23)(H2,19,21,24).
What are the key properties of 4-[(3,5-dibromo-2-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(3,5-dibromo-2-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 458.11 g/mol, XLogP of 2.75, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dibromo-2-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 4673809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).