4-[(5-chloro-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;ethanol

C19H25ClN4O4 — CID 24747137

IUPAC4-[(5-chloro-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;ethanol
SMILESCCO.CCOc1ccc(Cl)cc1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C17H19ClN4O3.C2H6O/c1-4-25-12-6-5-10(18)7-11(12)15(13-8(2)19-21-16(13)23)14-9(3)20-22-17(14)24;1-2-3/h5-7,15H,4H2,1-3H3,(H2,19,21,23)(H2,20,22,24);3H,2H2,1H3
InChIKeyAMSOGYNUIMHGRB-UHFFFAOYSA-N
MW408.89 g/mol
LogP2.57
Rot. Bonds5

About 4-[(5-chloro-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;ethanol

4-[(5-chloro-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;ethanol (PubChem CID 24747137) has the molecular formula C19H25ClN4O4 and a molecular weight of 408.89 g/mol. Its IUPAC name is 4-[(5-chloro-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;ethanol.

Molecular Properties

Compound Name4-[(5-chloro-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;ethanol
PubChem CID24747137
Molecular FormulaC19H25ClN4O4
Molecular Weight408.89 g/mol
Exact Mass408.16
IUPAC Name4-[(5-chloro-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;ethanol
SMILESCCO.CCOc1ccc(Cl)cc1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C17H19ClN4O3.C2H6O/c1-4-25-12-6-5-10(18)7-11(12)15(13-8(2)19-21-16(13)23)14-9(3)20-22-17(14)24;1-2-3/h5-7,15H,4H2,1-3H3,(H2,19,21,23)(H2,20,22,24);3H,2H2,1H3
InChIKeyAMSOGYNUIMHGRB-UHFFFAOYSA-N
XLogP2.57
TPSA126.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;ethanol?
The IUPAC name of 4-[(5-chloro-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;ethanol (CID 24747137) is 4-[(5-chloro-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;ethanol.
What is the SMILES notation for 4-[(5-chloro-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;ethanol?
The canonical SMILES for 4-[(5-chloro-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;ethanol is CCO.CCOc1ccc(Cl)cc1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 4-[(5-chloro-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;ethanol?
The InChIKey is AMSOGYNUIMHGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3.C2H6O/c1-4-25-12-6-5-10(18)7-11(12)15(13-8(2)19-21-16(13)23)14-9(3)20-22-17(14)24;1-2-3/h5-7,15H,4H2,1-3H3,(H2,19,21,23)(H2,20,22,24);3H,2H2,1H3.
What are the key properties of 4-[(5-chloro-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;ethanol?
4-[(5-chloro-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;ethanol has a molecular weight of 408.89 g/mol, XLogP of 2.57, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;ethanol is sourced from PubChem (CID 24747137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).