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

C21H23ClN4O3 — CID 163329186

IUPAC4-[(2-ethoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride
SMILESCCOc1ccc2ccccc2c1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O.Cl
InChIInChI=1S/C21H22N4O3.ClH/c1-4-28-15-10-9-13-7-5-6-8-14(13)18(15)19(16-11(2)22-24-20(16)26)17-12(3)23-25-21(17)27;/h5-10,19H,4H2,1-3H3,(H2,22,24,26)(H2,23,25,27);1H
InChIKeyINGWHDOPDSBOQL-UHFFFAOYSA-N
MW414.89 g/mol
LogP3.49
Rot. Bonds5

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

4-[(2-ethoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride (PubChem CID 163329186) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 4-[(2-ethoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride.

Molecular Properties

Compound Name4-[(2-ethoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride
PubChem CID163329186
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name4-[(2-ethoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride
SMILESCCOc1ccc2ccccc2c1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O.Cl
InChIInChI=1S/C21H22N4O3.ClH/c1-4-28-15-10-9-13-7-5-6-8-14(13)18(15)19(16-11(2)22-24-20(16)26)17-12(3)23-25-21(17)27;/h5-10,19H,4H2,1-3H3,(H2,22,24,26)(H2,23,25,27);1H
InChIKeyINGWHDOPDSBOQL-UHFFFAOYSA-N
XLogP3.49
TPSA106.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 2912606
4-[(5-bromo-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 91962746
5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(2-propoxyphenyl)methyl]-1,2-dihydropyrazol-3-one
CID 91962742
4-[[3-ethoxy-4-(2-phenylethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 50887345
(1R)-1-(2-ethoxynaphthalen-1-yl)propan-1-amine;hydrochloride
CID 171213379
(1S)-1-(2-ethoxynaphthalen-1-yl)ethanol
CID 95420561
3-[(2-butoxynaphthalen-1-yl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
CID 3673342
4-[(3-ethoxy-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3154563
1-(2-ethoxynaphthalen-1-yl)propan-1-amine
CID 82263032
(1S)-1-(2-ethoxynaphthalen-1-yl)propan-1-amine
CID 95420558
(1R)-1-(2-ethoxynaphthalen-1-yl)propane-1,3-diamine;hydrochloride
CID 171213373
1-(2-ethoxynaphthalen-1-yl)-1-hydroxypropan-2-one
CID 142273790

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride?
The IUPAC name of 4-[(2-ethoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride (CID 163329186) is 4-[(2-ethoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride.
What is the SMILES notation for 4-[(2-ethoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride?
The canonical SMILES for 4-[(2-ethoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride is CCOc1ccc2ccccc2c1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O.Cl.
What is the InChIKey of 4-[(2-ethoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride?
The InChIKey is INGWHDOPDSBOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3.ClH/c1-4-28-15-10-9-13-7-5-6-8-14(13)18(15)19(16-11(2)22-24-20(16)26)17-12(3)23-25-21(17)27;/h5-10,19H,4H2,1-3H3,(H2,22,24,26)(H2,23,25,27);1H.
What are the key properties of 4-[(2-ethoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride?
4-[(2-ethoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride has a molecular weight of 414.89 g/mol, XLogP of 3.49, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxynaphthalen-1-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride is sourced from PubChem (CID 163329186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).