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

C24H26N4O4 — CID 17132342

IUPAC4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OCc1cccc(C)c1
InChIInChI=1S/C24H26N4O4/c1-13-6-5-7-16(10-13)12-32-18-9-8-17(11-19(18)31-4)22(20-14(2)25-27-23(20)29)21-15(3)26-28-24(21)30/h5-11,22H,12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyLIRREICBWCCMOV-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.41
Rot. Bonds7

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

4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 17132342) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID17132342
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OCc1cccc(C)c1
InChIInChI=1S/C24H26N4O4/c1-13-6-5-7-16(10-13)12-32-18-9-8-17(11-19(18)31-4)22(20-14(2)25-27-23(20)29)21-15(3)26-28-24(21)30/h5-11,22H,12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyLIRREICBWCCMOV-UHFFFAOYSA-N
XLogP3.41
TPSA115.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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
5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-phenylmethoxyphenyl)methyl]-1,2-dihydropyrazol-3-one;hydrochloride
CID 163325987
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] benzoate
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4-[(3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 91962751
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-bromobenzoate;hydrochloride
CID 163329174
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-fluorobenzoate
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3-methoxy-4-[(3-methylphenyl)methoxy]benzamide
CID 6460672
4-[(3-ethoxy-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3154563
2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]ethanamine
CID 20987766
(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
4-[(3-chloro-4-hydroxy-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3154675
4-[(4-hydroxy-3-iodo-5-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 4567228

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 17132342) is 4-[[3-methoxy-4-[(3-methylphenyl)methoxy]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-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is COc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OCc1cccc(C)c1.
What is the InChIKey of 4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is LIRREICBWCCMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-13-6-5-7-16(10-13)12-32-18-9-8-17(11-19(18)31-4)22(20-14(2)25-27-23(20)29)21-15(3)26-28-24(21)30/h5-11,22H,12H2,1-4H3,(H2,25,27,29)(H2,26,28,30).
What are the key properties of 4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 434.50 g/mol, XLogP of 3.41, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 17132342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).