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

C24H25N5O6 — CID 2912530

IUPAC4-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]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)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25N5O6/c1-4-34-19-11-16(7-10-18(19)35-12-15-5-8-17(9-6-15)29(32)33)22(20-13(2)25-27-23(20)30)21-14(3)26-28-24(21)31/h5-11,22H,4,12H2,1-3H3,(H2,25,27,30)(H2,26,28,31)
InChIKeySMYPVIQBJWDUTI-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.40
Rot. Bonds9

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

4-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 2912530) has the molecular formula C24H25N5O6 and a molecular weight of 479.49 g/mol. Its IUPAC name is 4-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]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-[(4-nitrophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID2912530
Molecular FormulaC24H25N5O6
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Name4-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]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)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H25N5O6/c1-4-34-19-11-16(7-10-18(19)35-12-15-5-8-17(9-6-15)29(32)33)22(20-13(2)25-27-23(20)30)21-14(3)26-28-24(21)31/h5-11,22H,4,12H2,1-3H3,(H2,25,27,30)(H2,26,28,31)
InChIKeySMYPVIQBJWDUTI-UHFFFAOYSA-N
XLogP3.40
TPSA158.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-ethoxyphenyl 3-nitrobenzoate
CID 2921851
4-[[3-Methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 2913459
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 3-nitrobenzoate
CID 3792953
4,4'-[(4-ethoxy-3-methoxyphenyl)methanediyl]bis(3-methyl-1-phenyl-1H-pyrazol-5-ol)
CID 15991185
4-[(3-ethoxy-4-hydroxy-5-nitrophenyl)(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1H-pyrazol-5-ol
CID 16482926
N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 90643724
4-(1,3-Benzodioxol-5-yl)-6-(4-nitrophenyl)-1,2,4,5-tetrahydroindazol-3-one
CID 71570508
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-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}methanediyl)bis(3-methyl-1H-pyrazol-5-ol)
CID 2913872

Frequently Asked Questions

What is the IUPAC name of 4-[[3-ethoxy-4-[(4-nitrophenyl)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-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 2912530) is 4-[[3-ethoxy-4-[(4-nitrophenyl)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-ethoxy-4-[(4-nitrophenyl)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-ethoxy-4-[(4-nitrophenyl)methoxy]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)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is SMYPVIQBJWDUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O6/c1-4-34-19-11-16(7-10-18(19)35-12-15-5-8-17(9-6-15)29(32)33)22(20-13(2)25-27-23(20)30)21-14(3)26-28-24(21)31/h5-11,22H,4,12H2,1-3H3,(H2,25,27,30)(H2,26,28,31).
What are the key properties of 4-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 479.49 g/mol, XLogP of 3.40, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 2912530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).