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

C17H20N4O4 — CID 15993195

IUPAC4-[(2,3-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCOc1cccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)c1OC
InChIInChI=1S/C17H20N4O4/c1-8-12(16(22)20-18-8)14(13-9(2)19-21-17(13)23)10-6-5-7-11(24-3)15(10)25-4/h5-7,14H,1-4H3,(H2,18,20,22)(H2,19,21,23)
InChIKeyOFUBITOYAYCWEK-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.53
Rot. Bonds5

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

4-[(2,3-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 15993195) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-[(2,3-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(2,3-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID15993195
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name4-[(2,3-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCOc1cccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)c1OC
InChIInChI=1S/C17H20N4O4/c1-8-12(16(22)20-18-8)14(13-9(2)19-21-17(13)23)10-6-5-7-11(24-3)15(10)25-4/h5-7,14H,1-4H3,(H2,18,20,22)(H2,19,21,23)
InChIKeyOFUBITOYAYCWEK-UHFFFAOYSA-N
XLogP1.53
TPSA115.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(2,3-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 15993195) is 4-[(2,3-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-[(2,3-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(2,3-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is COc1cccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)c1OC.
What is the InChIKey of 4-[(2,3-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is OFUBITOYAYCWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-8-12(16(22)20-18-8)14(13-9(2)19-21-17(13)23)10-6-5-7-11(24-3)15(10)25-4/h5-7,14H,1-4H3,(H2,18,20,22)(H2,19,21,23).
What are the key properties of 4-[(2,3-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(2,3-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 344.37 g/mol, XLogP of 1.53, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dimethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 15993195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).