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

C23H22N4O5 — CID 2913985

IUPAC[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)cc2)cc1
InChIInChI=1S/C23H22N4O5/c1-12-18(21(28)26-24-12)20(19-13(2)25-27-22(19)29)14-4-10-17(11-5-14)32-23(30)15-6-8-16(31-3)9-7-15/h4-11,20H,1-3H3,(H2,24,26,28)(H2,25,27,29)
InChIKeyBTSOZOIZNNYIQQ-UHFFFAOYSA-N
MW434.45 g/mol
LogP2.74
Rot. Bonds6

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

[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methoxybenzoate (PubChem CID 2913985) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methoxybenzoate
PubChem CID2913985
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)cc2)cc1
InChIInChI=1S/C23H22N4O5/c1-12-18(21(28)26-24-12)20(19-13(2)25-27-22(19)29)14-4-10-17(11-5-14)32-23(30)15-6-8-16(31-3)9-7-15/h4-11,20H,1-3H3,(H2,24,26,28)(H2,25,27,29)
InChIKeyBTSOZOIZNNYIQQ-UHFFFAOYSA-N
XLogP2.74
TPSA132.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.74
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

methyl {4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenoxy}acetate
CID 3154672
methyl 4-{5-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]furan-2-yl}benzoate
CID 3152413
3-[5-[Bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-furanyl]benzoic acid methyl ester
CID 3152845
Methyl 2-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate
CID 3155999
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 2-methoxybenzoate
CID 3470051
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 2-methoxybenzoate
CID 3573254
ethyl {4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenoxy}acetate
CID 3154667
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
3-[5-[Bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid
CID 3151565
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 4-methoxybenzoate
CID 3915722

Frequently Asked Questions

What is the IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methoxybenzoate (CID 2913985) is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)cc2)cc1.
What is the InChIKey of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methoxybenzoate?
The InChIKey is BTSOZOIZNNYIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-12-18(21(28)26-24-12)20(19-13(2)25-27-22(19)29)14-4-10-17(11-5-14)32-23(30)15-6-8-16(31-3)9-7-15/h4-11,20H,1-3H3,(H2,24,26,28)(H2,25,27,29).
What are the key properties of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methoxybenzoate?
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-methoxybenzoate has a molecular weight of 434.45 g/mol, XLogP of 2.74, 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]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 2913985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).