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

C23H21FN4O5 — CID 2916065

IUPAC[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-fluorobenzoate
SMILESCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C23H21FN4O5/c1-11-18(21(29)27-25-11)20(19-12(2)26-28-22(19)30)14-6-9-16(17(10-14)32-3)33-23(31)13-4-7-15(24)8-5-13/h4-10,20H,1-3H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyUAYJECIKVKBOQY-UHFFFAOYSA-N
MW452.44 g/mol
LogP2.88
Rot. Bonds6

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

[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-fluorobenzoate (PubChem CID 2916065) has the molecular formula C23H21FN4O5 and a molecular weight of 452.44 g/mol. Its IUPAC name is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-fluorobenzoate
PubChem CID2916065
Molecular FormulaC23H21FN4O5
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-fluorobenzoate
SMILESCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C23H21FN4O5/c1-11-18(21(29)27-25-11)20(19-12(2)26-28-22(19)30)14-6-9-16(17(10-14)32-3)33-23(31)13-4-7-15(24)8-5-13/h4-10,20H,1-3H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyUAYJECIKVKBOQY-UHFFFAOYSA-N
XLogP2.88
TPSA132.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] benzoate
CID 3148086
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] 4-fluorobenzoate
CID 4298433
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-bromobenzoate;hydrochloride
CID 163329174
[4-(3-amino-1,2-dihydroxypropyl)-2-methoxyphenyl] 4-fluorobenzoate
CID 170829206
[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]phenyl] 3,4-dichlorobenzoate
CID 3710462
[4-[bis(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 4559759
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
(4-formyl-2-methoxyphenyl) 4-fluorobenzoate
CID 766120
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
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
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333

Frequently Asked Questions

What is the IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-fluorobenzoate?
The IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-fluorobenzoate (CID 2916065) is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-fluorobenzoate is COc1cc(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-methoxyphenyl] 4-fluorobenzoate?
The InChIKey is UAYJECIKVKBOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O5/c1-11-18(21(29)27-25-11)20(19-12(2)26-28-22(19)30)14-6-9-16(17(10-14)32-3)33-23(31)13-4-7-15(24)8-5-13/h4-10,20H,1-3H3,(H2,25,27,29)(H2,26,28,30).
What are the key properties of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-fluorobenzoate?
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 4-fluorobenzoate has a molecular weight of 452.44 g/mol, XLogP of 2.88, 6 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-methoxyphenyl] 4-fluorobenzoate is sourced from PubChem (CID 2916065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).