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

C19H24N4O4 — CID 3152418

IUPAC4-[(3,4-diethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCCOc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1OCC
InChIInChI=1S/C19H24N4O4/c1-5-26-13-8-7-12(9-14(13)27-6-2)17(15-10(3)20-22-18(15)24)16-11(4)21-23-19(16)25/h7-9,17H,5-6H2,1-4H3,(H2,20,22,24)(H2,21,23,25)
InChIKeyUXKCQWZFZDBUQG-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.31
Rot. Bonds7

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

4-[(3,4-diethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 3152418) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[(3,4-diethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(3,4-diethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID3152418
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name4-[(3,4-diethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCCOc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1OCC
InChIInChI=1S/C19H24N4O4/c1-5-26-13-8-7-12(9-14(13)27-6-2)17(15-10(3)20-22-18(15)24)16-11(4)21-23-19(16)25/h7-9,17H,5-6H2,1-4H3,(H2,20,22,24)(H2,21,23,25)
InChIKeyUXKCQWZFZDBUQG-UHFFFAOYSA-N
XLogP2.31
TPSA115.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-diethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(3,4-diethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 3152418) is 4-[(3,4-diethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(3,4-diethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(3,4-diethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is CCOc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1OCC.
What is the InChIKey of 4-[(3,4-diethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is UXKCQWZFZDBUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-5-26-13-8-7-12(9-14(13)27-6-2)17(15-10(3)20-22-18(15)24)16-11(4)21-23-19(16)25/h7-9,17H,5-6H2,1-4H3,(H2,20,22,24)(H2,21,23,25).
What are the key properties of 4-[(3,4-diethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(3,4-diethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 372.43 g/mol, XLogP of 2.31, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-diethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3152418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).