4-[(4-ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one

C18H22N4O4 — CID 170920928

IUPAC4-[(4-ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
SMILESCCOc1ccc(C(C2C(=O)NN=C2C)C2C(=O)NN=C2C)cc1OC
InChIInChI=1S/C18H22N4O4/c1-5-26-12-7-6-11(8-13(12)25-4)16(14-9(2)19-21-17(14)23)15-10(3)20-22-18(15)24/h6-8,14-16H,5H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyWOBJHCBASXSIBP-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.42
Rot. Bonds6

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

4-[(4-ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one (PubChem CID 170920928) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-[(4-ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name4-[(4-ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
PubChem CID170920928
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name4-[(4-ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
SMILESCCOc1ccc(C(C2C(=O)NN=C2C)C2C(=O)NN=C2C)cc1OC
InChIInChI=1S/C18H22N4O4/c1-5-26-12-7-6-11(8-13(12)25-4)16(14-9(2)19-21-17(14)23)15-10(3)20-22-18(15)24/h6-8,14-16H,5H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyWOBJHCBASXSIBP-UHFFFAOYSA-N
XLogP1.42
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
CID 170922630
(4S)-4-[(R)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one
CID 1390706
[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium
CID 4201976
2-(4-ethoxy-3-methoxyphenyl)propanal
CID 134639564
(1R)-1-(4-ethoxy-3-methoxyphenyl)propan-1-amine;hydrochloride
CID 171212219
3-(4-ethoxy-3-methoxyphenyl)butane-1-thiol
CID 83938307
2-[bis(3,4-diethoxyphenyl)methyl]-4,5-dimethoxyaniline
CID 102188045
(S)-cyclopropyl-(4-ethoxy-3-methoxyphenyl)methanamine
CID 171231843
(R)-(4-ethoxy-3-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methanamine
CID 97288117
2-amino-2-(4-ethoxy-3-methoxyphenyl)ethanol
CID 77128086
[(3,4-diethoxyphenyl)-(4-methoxyphenyl)methyl]azanium
CID 4712225
(1R)-1-(4-ethoxy-3-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171250432

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one?
The IUPAC name of 4-[(4-ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one (CID 170920928) is 4-[(4-ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 4-[(4-ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one?
The canonical SMILES for 4-[(4-ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one is CCOc1ccc(C(C2C(=O)NN=C2C)C2C(=O)NN=C2C)cc1OC.
What is the InChIKey of 4-[(4-ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one?
The InChIKey is WOBJHCBASXSIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-5-26-12-7-6-11(8-13(12)25-4)16(14-9(2)19-21-17(14)23)15-10(3)20-22-18(15)24/h6-8,14-16H,5H2,1-4H3,(H,21,23)(H,22,24).
What are the key properties of 4-[(4-ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one?
4-[(4-ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one has a molecular weight of 358.40 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]-3-methyl-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 170920928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).