(4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 3,4,5-trimethoxybenzoate

C29H30N2O6 — CID 27624

IUPAC(4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 3,4,5-trimethoxybenzoate
SMILESCCCCc1c(OC(=O)c2cc(OC)c(OC)c(OC)c2)n(-c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C29H30N2O6/c1-5-6-17-23-27(32)30(21-13-9-7-10-14-21)31(22-15-11-8-12-16-22)28(23)37-29(33)20-18-24(34-2)26(36-4)25(19-20)35-3/h7-16,18-19H,5-6,17H2,1-4H3
InChIKeyLAVQJQXAUQINRC-UHFFFAOYSA-N
MW502.57 g/mol
LogP5.22
Rot. Bonds10

About (4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 3,4,5-trimethoxybenzoate

(4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 3,4,5-trimethoxybenzoate (PubChem CID 27624) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is (4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 3,4,5-trimethoxybenzoate
PubChem CID27624
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC Name(4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 3,4,5-trimethoxybenzoate
SMILESCCCCc1c(OC(=O)c2cc(OC)c(OC)c(OC)c2)n(-c2ccccc2)n(-c2ccccc2)c1=O
InChIInChI=1S/C29H30N2O6/c1-5-6-17-23-27(32)30(21-13-9-7-10-14-21)31(22-15-11-8-12-16-22)28(23)37-29(33)20-18-24(34-2)26(36-4)25(19-20)35-3/h7-16,18-19H,5-6,17H2,1-4H3
InChIKeyLAVQJQXAUQINRC-UHFFFAOYSA-N
XLogP5.22
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 3,4,5-trimethoxybenzoate?
The IUPAC name of (4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 3,4,5-trimethoxybenzoate (CID 27624) is (4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 3,4,5-trimethoxybenzoate?
The canonical SMILES for (4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 3,4,5-trimethoxybenzoate is CCCCc1c(OC(=O)c2cc(OC)c(OC)c(OC)c2)n(-c2ccccc2)n(-c2ccccc2)c1=O.
What is the InChIKey of (4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 3,4,5-trimethoxybenzoate?
The InChIKey is LAVQJQXAUQINRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-5-6-17-23-27(32)30(21-13-9-7-10-14-21)31(22-15-11-8-12-16-22)28(23)37-29(33)20-18-24(34-2)26(36-4)25(19-20)35-3/h7-16,18-19H,5-6,17H2,1-4H3.
What are the key properties of (4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 3,4,5-trimethoxybenzoate?
(4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 3,4,5-trimethoxybenzoate has a molecular weight of 502.57 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 27624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).