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

C24H24N4O6 — CID 3573254

IUPAC[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 2-methoxybenzoate
SMILESCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OC(=O)c1ccccc1OC
InChIInChI=1S/C24H24N4O6/c1-12-19(22(29)27-25-12)21(20-13(2)26-28-23(20)30)14-9-10-17(18(11-14)33-4)34-24(31)15-7-5-6-8-16(15)32-3/h5-11,21H,1-4H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyCUBDTQHQYRLINO-UHFFFAOYSA-N
MW464.48 g/mol
LogP2.75
Rot. Bonds7

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

[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 2-methoxybenzoate (PubChem CID 3573254) has the molecular formula C24H24N4O6 and a molecular weight of 464.48 g/mol. Its IUPAC name is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 2-methoxybenzoate
PubChem CID3573254
Molecular FormulaC24H24N4O6
Molecular Weight464.48 g/mol
Exact Mass464.17
IUPAC Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 2-methoxybenzoate
SMILESCOc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OC(=O)c1ccccc1OC
InChIInChI=1S/C24H24N4O6/c1-12-19(22(29)27-25-12)21(20-13(2)26-28-23(20)30)14-9-10-17(18(11-14)33-4)34-24(31)15-7-5-6-8-16(15)32-3/h5-11,21H,1-4H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyCUBDTQHQYRLINO-UHFFFAOYSA-N
XLogP2.75
TPSA142.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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] 2-methoxybenzoate 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

4,4'-[(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-[(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]phenyl 4-methoxybenzoate
CID 2913985
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-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxyphenyl 4-methoxybenzoate
CID 3915722
2H-Indazole-5-carboxylic acid, 4,5,6,7-tetrahydro-, 3,6-dihydroxy-4-(3-ethoxy-4-(phenylmethoxy)phenyl)-6-methyl-, ethyl ester, (4-alpha,5-beta,6-alpha)-
CID 3049332
4,4'-[(2,3-dimethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 15993195
4-(3,4-Dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one
CID 71570506
6-(3,4-Dimethoxyphenyl)-4-(4-methoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one
CID 71570659

Frequently Asked Questions

What is the IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 2-methoxybenzoate?
The IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 2-methoxybenzoate (CID 3573254) is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 2-methoxybenzoate.
What is the SMILES notation for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 2-methoxybenzoate?
The canonical SMILES for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 2-methoxybenzoate is COc1cc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)ccc1OC(=O)c1ccccc1OC.
What is the InChIKey of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 2-methoxybenzoate?
The InChIKey is CUBDTQHQYRLINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6/c1-12-19(22(29)27-25-12)21(20-13(2)26-28-23(20)30)14-9-10-17(18(11-14)33-4)34-24(31)15-7-5-6-8-16(15)32-3/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] 2-methoxybenzoate?
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] 2-methoxybenzoate has a molecular weight of 464.48 g/mol, XLogP of 2.75, 7 rotatable bonds, 4 hydrogen bond donors, and 6 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] 2-methoxybenzoate is sourced from PubChem (CID 3573254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).