[1-(2,3,4-trimethoxybenzoyl)-3-[(2,3,4-trimethoxybenzoyl)amino]pyrazol-5-yl] 2,3,4-trimethoxybenzoate

C33H35N3O13 — CID 4058261

IUPAC[1-(2,3,4-trimethoxybenzoyl)-3-[(2,3,4-trimethoxybenzoyl)amino]pyrazol-5-yl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)Nc2cc(OC(=O)c3ccc(OC)c(OC)c3OC)n(C(=O)c3ccc(OC)c(OC)c3OC)n2)c(OC)c1OC
InChIInChI=1S/C33H35N3O13/c1-40-20-13-10-17(25(43-4)28(20)46-7)31(37)34-23-16-24(49-33(39)19-12-15-22(42-3)30(48-9)27(19)45-6)36(35-23)32(38)18-11-14-21(41-2)29(47-8)26(18)44-5/h10-16H,1-9H3,(H,34,35,37)
InChIKeyDMXVTOBYWMULEG-UHFFFAOYSA-N
MW681.65 g/mol
LogP4.12
Rot. Bonds14

About [1-(2,3,4-trimethoxybenzoyl)-3-[(2,3,4-trimethoxybenzoyl)amino]pyrazol-5-yl] 2,3,4-trimethoxybenzoate

[1-(2,3,4-trimethoxybenzoyl)-3-[(2,3,4-trimethoxybenzoyl)amino]pyrazol-5-yl] 2,3,4-trimethoxybenzoate (PubChem CID 4058261) has the molecular formula C33H35N3O13 and a molecular weight of 681.65 g/mol. Its IUPAC name is [1-(2,3,4-trimethoxybenzoyl)-3-[(2,3,4-trimethoxybenzoyl)amino]pyrazol-5-yl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[1-(2,3,4-trimethoxybenzoyl)-3-[(2,3,4-trimethoxybenzoyl)amino]pyrazol-5-yl] 2,3,4-trimethoxybenzoate
PubChem CID4058261
Molecular FormulaC33H35N3O13
Molecular Weight681.65 g/mol
Exact Mass681.22
IUPAC Name[1-(2,3,4-trimethoxybenzoyl)-3-[(2,3,4-trimethoxybenzoyl)amino]pyrazol-5-yl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)Nc2cc(OC(=O)c3ccc(OC)c(OC)c3OC)n(C(=O)c3ccc(OC)c(OC)c3OC)n2)c(OC)c1OC
InChIInChI=1S/C33H35N3O13/c1-40-20-13-10-17(25(43-4)28(20)46-7)31(37)34-23-16-24(49-33(39)19-12-15-22(42-3)30(48-9)27(19)45-6)36(35-23)32(38)18-11-14-21(41-2)29(47-8)26(18)44-5/h10-16H,1-9H3,(H,34,35,37)
InChIKeyDMXVTOBYWMULEG-UHFFFAOYSA-N
XLogP4.12
TPSA173.36 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.65
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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Related Compounds

2,3,4-trimethoxy-N-pyridin-2-ylbenzamide
CID 17399517
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide
CID 19407129
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,3,4-trimethoxybenzamide
CID 19337333
N-(4-chlorophenyl)-2,3,4-trimethoxybenzamide
CID 4794471
N-(2,5-dimethylpyrazol-3-yl)-2,3-dimethoxybenzamide
CID 35291192
N-(2,6-dichlorophenyl)-2,3,4-trimethoxybenzamide
CID 2347602
2,3-dimethoxy-N-(3-methoxyphenyl)benzamide
CID 912443
N-(5-bromo-2-pyridinyl)-2,3-dimethoxybenzamide
CID 23931504
N-(5-tert-butyl-1,2-oxazol-3-yl)-2,3-dimethoxybenzamide
CID 35281552
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide
CID 19394725
methyl 2,3,4-trimethoxybenzenecarboperoxoate
CID 173266032
(2-fluoro-3-methylphenyl) 2,3,4-trimethoxybenzoate
CID 75451380

Frequently Asked Questions

What is the IUPAC name of [1-(2,3,4-trimethoxybenzoyl)-3-[(2,3,4-trimethoxybenzoyl)amino]pyrazol-5-yl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [1-(2,3,4-trimethoxybenzoyl)-3-[(2,3,4-trimethoxybenzoyl)amino]pyrazol-5-yl] 2,3,4-trimethoxybenzoate (CID 4058261) is [1-(2,3,4-trimethoxybenzoyl)-3-[(2,3,4-trimethoxybenzoyl)amino]pyrazol-5-yl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [1-(2,3,4-trimethoxybenzoyl)-3-[(2,3,4-trimethoxybenzoyl)amino]pyrazol-5-yl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [1-(2,3,4-trimethoxybenzoyl)-3-[(2,3,4-trimethoxybenzoyl)amino]pyrazol-5-yl] 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)Nc2cc(OC(=O)c3ccc(OC)c(OC)c3OC)n(C(=O)c3ccc(OC)c(OC)c3OC)n2)c(OC)c1OC.
What is the InChIKey of [1-(2,3,4-trimethoxybenzoyl)-3-[(2,3,4-trimethoxybenzoyl)amino]pyrazol-5-yl] 2,3,4-trimethoxybenzoate?
The InChIKey is DMXVTOBYWMULEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O13/c1-40-20-13-10-17(25(43-4)28(20)46-7)31(37)34-23-16-24(49-33(39)19-12-15-22(42-3)30(48-9)27(19)45-6)36(35-23)32(38)18-11-14-21(41-2)29(47-8)26(18)44-5/h10-16H,1-9H3,(H,34,35,37).
What are the key properties of [1-(2,3,4-trimethoxybenzoyl)-3-[(2,3,4-trimethoxybenzoyl)amino]pyrazol-5-yl] 2,3,4-trimethoxybenzoate?
[1-(2,3,4-trimethoxybenzoyl)-3-[(2,3,4-trimethoxybenzoyl)amino]pyrazol-5-yl] 2,3,4-trimethoxybenzoate has a molecular weight of 681.65 g/mol, XLogP of 4.12, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3,4-trimethoxybenzoyl)-3-[(2,3,4-trimethoxybenzoyl)amino]pyrazol-5-yl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 4058261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).