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

C28H28N4O4 — CID 5165101

IUPAC4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C28H28N4O4/c1-4-35-23-14-19(26(24-16(2)29-31-27(24)33)25-17(3)30-32-28(25)34)12-13-22(23)36-15-20-10-7-9-18-8-5-6-11-21(18)20/h5-14,26H,4,15H2,1-3H3,(H2,29,31,33)(H2,30,32,34)
InChIKeyPWLBDSVINDQDQQ-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.65
Rot. Bonds8

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

4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 5165101) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID5165101
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C28H28N4O4/c1-4-35-23-14-19(26(24-16(2)29-31-27(24)33)25-17(3)30-32-28(25)34)12-13-22(23)36-15-20-10-7-9-18-8-5-6-11-21(18)20/h5-14,26H,4,15H2,1-3H3,(H2,29,31,33)(H2,30,32,34)
InChIKeyPWLBDSVINDQDQQ-UHFFFAOYSA-N
XLogP4.65
TPSA115.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[(3-ethoxy-4-hydroxyphenyl)(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1H-pyrazol-5-ol
CID 3154563
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-ethoxyphenyl 4-methylbenzenesulfonate
CID 2928113
Benzenesulfonic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] ester
CID 2930458
4,4'-[(4-isopropoxy-3-methoxyphenyl)methylene]bis(3-methyl-1H-pyrazol-5-ol)
CID 2939491
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
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 2-fluorobenzoate
CID 2914381
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 3-methylbenzoate
CID 2916403
4,4'-({3-[(4-fluorobenzyl)oxy]phenyl}methylene)bis(3-methyl-1H-pyrazol-5-ol)
CID 2940429
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 4-methoxybenzoate
CID 3915722
5-Naphthalen-1-yl-4-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one
CID 46886109
4-(3,4-Dimethoxyphenyl)-6-phenyl-1,2,4,5-tetrahydroindazol-3-one
CID 71570206

Frequently Asked Questions

What is the IUPAC name of 4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 5165101) is 4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(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-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OCc1cccc2ccccc12.
What is the InChIKey of 4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is PWLBDSVINDQDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-4-35-23-14-19(26(24-16(2)29-31-27(24)33)25-17(3)30-32-28(25)34)12-13-22(23)36-15-20-10-7-9-18-8-5-6-11-21(18)20/h5-14,26H,4,15H2,1-3H3,(H2,29,31,33)(H2,30,32,34).
What are the key properties of 4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 484.56 g/mol, XLogP of 4.65, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 5165101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).