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

C26H24N4O3 — CID 3154681

IUPAC5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-[3-(naphthalen-1-ylmethoxy)phenyl]methyl]-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1cccc(OCc2cccc3ccccc23)c1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C26H24N4O3/c1-15-22(25(31)29-27-15)24(23-16(2)28-30-26(23)32)18-9-6-11-20(13-18)33-14-19-10-5-8-17-7-3-4-12-21(17)19/h3-13,24H,14H2,1-2H3,(H2,27,29,31)(H2,28,30,32)
InChIKeyLRHVKXQKIFHXNT-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.25
Rot. Bonds6

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

5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-[3-(naphthalen-1-ylmethoxy)phenyl]methyl]-1,2-dihydropyrazol-3-one (PubChem CID 3154681) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-[3-(naphthalen-1-ylmethoxy)phenyl]methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-[3-(naphthalen-1-ylmethoxy)phenyl]methyl]-1,2-dihydropyrazol-3-one
PubChem CID3154681
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-[3-(naphthalen-1-ylmethoxy)phenyl]methyl]-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1cccc(OCc2cccc3ccccc23)c1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C26H24N4O3/c1-15-22(25(31)29-27-15)24(23-16(2)28-30-26(23)32)18-9-6-11-20(13-18)33-14-19-10-5-8-17-7-3-4-12-21(17)19/h3-13,24H,14H2,1-2H3,(H2,27,29,31)(H2,28,30,32)
InChIKeyLRHVKXQKIFHXNT-UHFFFAOYSA-N
XLogP4.25
TPSA106.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4,4'-[(3,4-diethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 3152418
4-[(4-Ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3774739
5-[(3,5-Diphenylphenoxy)methyl]-1,2-dihydropyrazol-3-one
CID 56945552
4,4'-({3-[(4-fluorobenzyl)oxy]phenyl}methylene)bis(3-methyl-1H-pyrazol-5-ol)
CID 2940429
3-(3-Methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-(2-oxobenzo[h]chromen-4-yl)propanoic acid
CID 137639332
4,4'-({3-ethoxy-4-[(4-fluorobenzyl)oxy]phenyl}methanediyl)bis(3-methyl-1H-pyrazol-5-ol)
CID 4680654
4,4'-{[4-(benzyloxy)-3-methoxyphenyl]methanediyl}bis(3-methyl-1H-pyrazol-5-ol)
CID 2921361
4,4'-[(4-ethoxyphenyl)methylene]bis(3-methyl-1H-pyrazol-5-ol)
CID 2915897
4,4'-((4-Methoxyphenyl)methylene)bis(3-methyl-1h-pyrazol-5-ol)
CID 2921278
4,4'-({4-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}methanediyl)bis(3-methyl-1H-pyrazol-5-ol)
CID 2913872
4,4'-((4-((4-fluorobenzyl)oxy)phenyl)methylene)bis(3-methyl-1H-pyrazol-5-ol)
CID 2920522
4,4'-((2-((4-fluorobenzyl)oxy)phenyl)methylene)bis(3-methyl-1H-pyrazol-5-ol)
CID 2922064

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-[3-(naphthalen-1-ylmethoxy)phenyl]methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-[3-(naphthalen-1-ylmethoxy)phenyl]methyl]-1,2-dihydropyrazol-3-one (CID 3154681) is 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-[3-(naphthalen-1-ylmethoxy)phenyl]methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-[3-(naphthalen-1-ylmethoxy)phenyl]methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-[3-(naphthalen-1-ylmethoxy)phenyl]methyl]-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1C(c1cccc(OCc2cccc3ccccc23)c1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-[3-(naphthalen-1-ylmethoxy)phenyl]methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is LRHVKXQKIFHXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-15-22(25(31)29-27-15)24(23-16(2)28-30-26(23)32)18-9-6-11-20(13-18)33-14-19-10-5-8-17-7-3-4-12-21(17)19/h3-13,24H,14H2,1-2H3,(H2,27,29,31)(H2,28,30,32).
What are the key properties of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-[3-(naphthalen-1-ylmethoxy)phenyl]methyl]-1,2-dihydropyrazol-3-one?
5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-[3-(naphthalen-1-ylmethoxy)phenyl]methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 440.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-[3-(naphthalen-1-ylmethoxy)phenyl]methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3154681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).