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

C23H22N4O5 — CID 3470051

IUPAC[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C23H22N4O5/c1-12-18(21(28)26-24-12)20(19-13(2)25-27-22(19)29)14-8-10-15(11-9-14)32-23(30)16-6-4-5-7-17(16)31-3/h4-11,20H,1-3H3,(H2,24,26,28)(H2,25,27,29)
InChIKeyNMRHRMJLGGSDRW-UHFFFAOYSA-N
MW434.45 g/mol
LogP2.74
Rot. Bonds6

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

[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-methoxybenzoate (PubChem CID 3470051) 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] 2-methoxybenzoate.

Molecular Properties

Compound Name[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-methoxybenzoate
PubChem CID3470051
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] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C23H22N4O5/c1-12-18(21(28)26-24-12)20(19-13(2)25-27-22(19)29)14-8-10-15(11-9-14)32-23(30)16-6-4-5-7-17(16)31-3/h4-11,20H,1-3H3,(H2,24,26,28)(H2,25,27,29)
InChIKeyNMRHRMJLGGSDRW-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
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]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-6-methyl-4-(4-(phenylmethoxy)phenyl)-, ethyl ester, (4-alpha,5-beta,6-alpha)-
CID 3049333
ethyl 3-(3-hydroxy-5-methyl-1H-pyrazol-4-yl)-3-(4-methoxyphenyl)propanoate
CID 71706283
3-(6-Methyl-2-oxochromen-4-yl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoic acid
CID 137657042
3-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 2-fluorobenzoate
CID 3937041
4,4'-{[4-(benzyloxy)-3-methoxyphenyl]methanediyl}bis(3-methyl-1H-pyrazol-5-ol)
CID 2921361

Frequently Asked Questions

What is the IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-methoxybenzoate?
The IUPAC name of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-methoxybenzoate (CID 3470051) is [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-methoxybenzoate.
What is the SMILES notation for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-methoxybenzoate?
The canonical SMILES for [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-methoxybenzoate is COc1ccccc1C(=O)Oc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1.
What is the InChIKey of [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-methoxybenzoate?
The InChIKey is NMRHRMJLGGSDRW-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)14-8-10-15(11-9-14)32-23(30)16-6-4-5-7-17(16)31-3/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] 2-methoxybenzoate?
[4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 2-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] 2-methoxybenzoate is sourced from PubChem (CID 3470051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).