[5-oxo-4-(3-oxobutyl)-1,2-diphenylpyrazol-3-yl] 3,4,5-trimethoxybenzoate

C29H28N2O7 — CID 27625

IUPAC[5-oxo-4-(3-oxobutyl)-1,2-diphenylpyrazol-3-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(CCC(C)=O)c(=O)n(-c3ccccc3)n2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H28N2O7/c1-19(32)15-16-23-27(33)30(21-11-7-5-8-12-21)31(22-13-9-6-10-14-22)28(23)38-29(34)20-17-24(35-2)26(37-4)25(18-20)36-3/h5-14,17-18H,15-16H2,1-4H3
InChIKeyNPACHMXGQKWFIO-UHFFFAOYSA-N
MW516.55 g/mol
LogP4.39
Rot. Bonds10

About [5-oxo-4-(3-oxobutyl)-1,2-diphenylpyrazol-3-yl] 3,4,5-trimethoxybenzoate

[5-oxo-4-(3-oxobutyl)-1,2-diphenylpyrazol-3-yl] 3,4,5-trimethoxybenzoate (PubChem CID 27625) has the molecular formula C29H28N2O7 and a molecular weight of 516.55 g/mol. Its IUPAC name is [5-oxo-4-(3-oxobutyl)-1,2-diphenylpyrazol-3-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[5-oxo-4-(3-oxobutyl)-1,2-diphenylpyrazol-3-yl] 3,4,5-trimethoxybenzoate
PubChem CID27625
Molecular FormulaC29H28N2O7
Molecular Weight516.55 g/mol
Exact Mass516.19
IUPAC Name[5-oxo-4-(3-oxobutyl)-1,2-diphenylpyrazol-3-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(CCC(C)=O)c(=O)n(-c3ccccc3)n2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H28N2O7/c1-19(32)15-16-23-27(33)30(21-11-7-5-8-12-21)31(22-13-9-6-10-14-22)28(23)38-29(34)20-17-24(35-2)26(37-4)25(18-20)36-3/h5-14,17-18H,15-16H2,1-4H3
InChIKeyNPACHMXGQKWFIO-UHFFFAOYSA-N
XLogP4.39
TPSA97.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3,4,5-Trimethoxybenzanilide
CID 305103
(2-Oxo-1,2-dihydroquinolin-3-yl)methyl 3,4,5-trimethoxybenzoate
CID 664503
N-(4-anilinophenyl)-3,4,5-trimethoxybenzamide
CID 2903122
Methyl 4-[(3,4,5-trimethoxybenzoyl)amino]benzoate
CID 364704
N-[3-(benzoylamino)phenyl]-3,4,5-trimethoxybenzamide
CID 1364890
Methyl 2-{[3-(3,4,5-trimethoxyphenyl)acryloyl]amino}benzoate
CID 1655911
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
CID 2884739
3-Pyrazolin-5-one, 2,3-dimethyl-4-(methyl(3,4,5-trimethoxybenzoyl)amino)-1-phenyl-
CID 3051759
Benzoic acid, 3,4,5-trimethoxy-, 4-butyl-2,5-dihydro-5-oxo-1,2-diphenyl-1H-pyrazol-3-yl ester
CID 27624
SP 125
CID 55755
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3,4,5-trimethoxybenzamide
CID 981598
4-[3,5-Dioxo-4-(3,4,5-trimethoxy-benzylidene)-pyrazolidin-1-yl]-benzoic acid methyl ester
CID 1134805

Frequently Asked Questions

What is the IUPAC name of [5-oxo-4-(3-oxobutyl)-1,2-diphenylpyrazol-3-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [5-oxo-4-(3-oxobutyl)-1,2-diphenylpyrazol-3-yl] 3,4,5-trimethoxybenzoate (CID 27625) is [5-oxo-4-(3-oxobutyl)-1,2-diphenylpyrazol-3-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [5-oxo-4-(3-oxobutyl)-1,2-diphenylpyrazol-3-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [5-oxo-4-(3-oxobutyl)-1,2-diphenylpyrazol-3-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2c(CCC(C)=O)c(=O)n(-c3ccccc3)n2-c2ccccc2)cc(OC)c1OC.
What is the InChIKey of [5-oxo-4-(3-oxobutyl)-1,2-diphenylpyrazol-3-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is NPACHMXGQKWFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7/c1-19(32)15-16-23-27(33)30(21-11-7-5-8-12-21)31(22-13-9-6-10-14-22)28(23)38-29(34)20-17-24(35-2)26(37-4)25(18-20)36-3/h5-14,17-18H,15-16H2,1-4H3.
What are the key properties of [5-oxo-4-(3-oxobutyl)-1,2-diphenylpyrazol-3-yl] 3,4,5-trimethoxybenzoate?
[5-oxo-4-(3-oxobutyl)-1,2-diphenylpyrazol-3-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 516.55 g/mol, XLogP of 4.39, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-4-(3-oxobutyl)-1,2-diphenylpyrazol-3-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 27625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).