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

C17H19BrN4O4 — CID 2911310

IUPAC4-[(3-bromo-4,5-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(Br)c1OC
InChIInChI=1S/C17H19BrN4O4/c1-7-12(16(23)21-19-7)14(13-8(2)20-22-17(13)24)9-5-10(18)15(26-4)11(6-9)25-3/h5-6,14H,1-4H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyWVLQHCJHLDDHAS-UHFFFAOYSA-N
MW423.27 g/mol
LogP2.30
Rot. Bonds5

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

4-[(3-bromo-4,5-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 2911310) has the molecular formula C17H19BrN4O4 and a molecular weight of 423.27 g/mol. Its IUPAC name is 4-[(3-bromo-4,5-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(3-bromo-4,5-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID2911310
Molecular FormulaC17H19BrN4O4
Molecular Weight423.27 g/mol
Exact Mass422.06
IUPAC Name4-[(3-bromo-4,5-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(Br)c1OC
InChIInChI=1S/C17H19BrN4O4/c1-7-12(16(23)21-19-7)14(13-8(2)20-22-17(13)24)9-5-10(18)15(26-4)11(6-9)25-3/h5-6,14H,1-4H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyWVLQHCJHLDDHAS-UHFFFAOYSA-N
XLogP2.30
TPSA115.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4,4'-[(3-bromo-4-methoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 2912105
4,4'-[(6-bromo-1,3-benzodioxol-5-yl)methylene]bis(3-methyl-1H-pyrazol-5-ol)
CID 2913804
4,4'-[(4-isopropoxy-3-methoxyphenyl)methylene]bis(3-methyl-1H-pyrazol-5-ol)
CID 2939491
4,4'-[(3,4,5-trimethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 3148090
4,4'-[(3,4-diethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 3152418
4-[(4-Ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3774739
4-[(3-bromo-5-ethoxy-4-methoxyphenyl)(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1H-pyrazol-5-ol
CID 5234478
4,4'-[(2,3-dimethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 15993195
4,4'-{[4-(benzyloxy)-3-methoxyphenyl]methanediyl}bis(3-methyl-1H-pyrazol-5-ol)
CID 2921361
4,4'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 2913323
4,4'-[(4-hydroxy-3-methoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 3146767
4-[[3-bromo-5-ethoxy-4-(1-naphthylmethoxy)phenyl](5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1H-pyrazol-5-ol
CID 5191894

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4,5-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(3-bromo-4,5-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 2911310) is 4-[(3-bromo-4,5-dimethoxyphenyl)-(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-4,5-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(3-bromo-4,5-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is COc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc(Br)c1OC.
What is the InChIKey of 4-[(3-bromo-4,5-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is WVLQHCJHLDDHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O4/c1-7-12(16(23)21-19-7)14(13-8(2)20-22-17(13)24)9-5-10(18)15(26-4)11(6-9)25-3/h5-6,14H,1-4H3,(H2,19,21,23)(H2,20,22,24).
What are the key properties of 4-[(3-bromo-4,5-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(3-bromo-4,5-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 423.27 g/mol, XLogP of 2.30, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4,5-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 2911310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).