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

C15H15BrN4O3 — CID 2910650

IUPAC4-[(3-bromo-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(O)c(Br)c1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C15H15BrN4O3/c1-6-11(14(22)19-17-6)13(12-7(2)18-20-15(12)23)8-3-4-10(21)9(16)5-8/h3-5,13,21H,1-2H3,(H2,17,19,22)(H2,18,20,23)
InChIKeyPDEZOGHRYPBKOQ-UHFFFAOYSA-N
MW379.21 g/mol
LogP1.98
Rot. Bonds3

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

4-[(3-bromo-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 2910650) has the molecular formula C15H15BrN4O3 and a molecular weight of 379.21 g/mol. Its IUPAC name is 4-[(3-bromo-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(3-bromo-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID2910650
Molecular FormulaC15H15BrN4O3
Molecular Weight379.21 g/mol
Exact Mass378.03
IUPAC Name4-[(3-bromo-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(O)c(Br)c1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C15H15BrN4O3/c1-6-11(14(22)19-17-6)13(12-7(2)18-20-15(12)23)8-3-4-10(21)9(16)5-8/h3-5,13,21H,1-2H3,(H2,17,19,22)(H2,18,20,23)
InChIKeyPDEZOGHRYPBKOQ-UHFFFAOYSA-N
XLogP1.98
TPSA117.53 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(3-bromo-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 2910650) is 4-[(3-bromo-4-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-bromo-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(3-bromo-4-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(c1ccc(O)c(Br)c1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 4-[(3-bromo-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is PDEZOGHRYPBKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O3/c1-6-11(14(22)19-17-6)13(12-7(2)18-20-15(12)23)8-3-4-10(21)9(16)5-8/h3-5,13,21H,1-2H3,(H2,17,19,22)(H2,18,20,23).
What are the key properties of 4-[(3-bromo-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(3-bromo-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 379.21 g/mol, XLogP of 1.98, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 2910650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).