[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-fluorobenzoate

C24H23FN4O5 — CID 4298433

IUPAC[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-fluorobenzoate
SMILESCCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H23FN4O5/c1-4-33-18-11-15(7-10-17(18)34-24(32)14-5-8-16(25)9-6-14)21(19-12(2)26-28-22(19)30)20-13(3)27-29-23(20)31/h5-11,21H,4H2,1-3H3,(H2,26,28,30)(H2,27,29,31)
InChIKeyWVUUGFDTBUNACW-UHFFFAOYSA-N
MW466.47 g/mol
LogP3.27
Rot. Bonds7

About [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-fluorobenzoate

[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-fluorobenzoate (PubChem CID 4298433) has the molecular formula C24H23FN4O5 and a molecular weight of 466.47 g/mol. Its IUPAC name is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-fluorobenzoate
PubChem CID4298433
Molecular FormulaC24H23FN4O5
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-fluorobenzoate
SMILESCCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C24H23FN4O5/c1-4-33-18-11-15(7-10-17(18)34-24(32)14-5-8-16(25)9-6-14)21(19-12(2)26-28-22(19)30)20-13(3)27-29-23(20)31/h5-11,21H,4H2,1-3H3,(H2,26,28,30)(H2,27,29,31)
InChIKeyWVUUGFDTBUNACW-UHFFFAOYSA-N
XLogP3.27
TPSA132.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 2916065
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 3-nitrobenzoate
CID 2921851
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] benzoate
CID 3148086
4-[(3-ethoxy-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3154563
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-bromobenzoate;hydrochloride
CID 163329174
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
4-[(5-bromo-2-ethoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 91962746
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 3,4-dichlorobenzoate
CID 3710462
(2-ethoxyphenyl) 4-propan-2-ylbenzoate
CID 1406532
4-[(3-ethoxy-4-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
CID 126377388
3,4-diethoxy-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 42990102
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

Frequently Asked Questions

What is the IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-fluorobenzoate?
The IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-fluorobenzoate (CID 4298433) is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-fluorobenzoate is CCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OC(=O)c1ccc(F)cc1.
What is the InChIKey of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-fluorobenzoate?
The InChIKey is WVUUGFDTBUNACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O5/c1-4-33-18-11-15(7-10-17(18)34-24(32)14-5-8-16(25)9-6-14)21(19-12(2)26-28-22(19)30)20-13(3)27-29-23(20)31/h5-11,21H,4H2,1-3H3,(H2,26,28,30)(H2,27,29,31).
What are the key properties of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-fluorobenzoate?
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-fluorobenzoate has a molecular weight of 466.47 g/mol, XLogP of 3.27, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-fluorobenzoate is sourced from PubChem (CID 4298433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).