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

C24H24N4O5 — CID 2916403

IUPAC[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-methylbenzoate
SMILESCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C24H24N4O5/c1-12-6-5-7-16(10-12)24(31)33-17-9-8-15(11-18(17)32-4)21(19-13(2)25-27-22(19)29)20-14(3)26-28-23(20)30/h5-11,21H,1-4H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyAVKSKZLZMCNNSY-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.05
Rot. Bonds6

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

[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-methylbenzoate (PubChem CID 2916403) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-methylbenzoate
PubChem CID2916403
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-methylbenzoate
SMILESCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C24H24N4O5/c1-12-6-5-7-16(10-12)24(31)33-17-9-8-15(11-18(17)32-4)21(19-13(2)25-27-22(19)29)20-14(3)26-28-23(20)30/h5-11,21H,1-4H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyAVKSKZLZMCNNSY-UHFFFAOYSA-N
XLogP3.05
TPSA132.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.05
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

4,4'-(1,3-benzodioxol-5-ylmethylene)bis(3-methyl-1H-pyrazol-5-ol)
CID 2912797
methyl {4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenoxy}acetate
CID 3154672
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-ethoxyphenyl 3-nitrobenzoate
CID 2921851
4-[(3-ethoxy-4-hydroxyphenyl)(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1H-pyrazol-5-ol
CID 3154563
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-ethoxyphenyl 4-methylbenzenesulfonate
CID 2928113
Benzenesulfonic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] ester
CID 2929691
Benzenesulfonic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] ester
CID 2930458
4,4'-[(4-isopropoxy-3-methoxyphenyl)methylene]bis(3-methyl-1H-pyrazol-5-ol)
CID 2939491
4,4'-[(3,4-diethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 3152418
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
4-[(4-Ethoxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3774739

Frequently Asked Questions

What is the IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-methylbenzoate?
The IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-methylbenzoate (CID 2916403) is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-methylbenzoate?
The canonical SMILES for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-methylbenzoate is COc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OC(=O)c1cccc(C)c1.
What is the InChIKey of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-methylbenzoate?
The InChIKey is AVKSKZLZMCNNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-12-6-5-7-16(10-12)24(31)33-17-9-8-15(11-18(17)32-4)21(19-13(2)25-27-22(19)29)20-14(3)26-28-23(20)30/h5-11,21H,1-4H3,(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] 3-methylbenzoate?
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 3-methylbenzoate has a molecular weight of 448.48 g/mol, XLogP of 3.05, 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] 3-methylbenzoate is sourced from PubChem (CID 2916403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).