sodium 2-[2-(2-methylpropyl)-4,5-diphenylpyrazol-3-yl]acetate

C21H21N2NaO2 — CID 24844189

IUPACsodium 2-[2-(2-methylpropyl)-4,5-diphenylpyrazol-3-yl]acetate
SMILESCC(C)Cn1nc(-c2ccccc2)c(-c2ccccc2)c1CC(=O)[O-].[Na+]
InChIInChI=1S/C21H22N2O2.Na/c1-15(2)14-23-18(13-19(24)25)20(16-9-5-3-6-10-16)21(22-23)17-11-7-4-8-12-17;/h3-12,15H,13-14H2,1-2H3,(H,24,25);/q;+1/p-1
InChIKeyDAFCUDWOFVAVBA-UHFFFAOYSA-M
MW356.40 g/mol
LogP0.17
Rot. Bonds6

About sodium 2-[2-(2-methylpropyl)-4,5-diphenylpyrazol-3-yl]acetate

sodium 2-[2-(2-methylpropyl)-4,5-diphenylpyrazol-3-yl]acetate (PubChem CID 24844189) has the molecular formula C21H21N2NaO2 and a molecular weight of 356.40 g/mol. Its IUPAC name is sodium 2-[2-(2-methylpropyl)-4,5-diphenylpyrazol-3-yl]acetate.

Molecular Properties

Compound Namesodium 2-[2-(2-methylpropyl)-4,5-diphenylpyrazol-3-yl]acetate
PubChem CID24844189
Molecular FormulaC21H21N2NaO2
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Namesodium 2-[2-(2-methylpropyl)-4,5-diphenylpyrazol-3-yl]acetate
SMILESCC(C)Cn1nc(-c2ccccc2)c(-c2ccccc2)c1CC(=O)[O-].[Na+]
InChIInChI=1S/C21H22N2O2.Na/c1-15(2)14-23-18(13-19(24)25)20(16-9-5-3-6-10-16)21(22-23)17-11-7-4-8-12-17;/h3-12,15H,13-14H2,1-2H3,(H,24,25);/q;+1/p-1
InChIKeyDAFCUDWOFVAVBA-UHFFFAOYSA-M
XLogP0.17
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716788
2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfanyl]acetate
CID 19982285
1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone
CID 82208841
2-(1-oxo-4-phenylphthalazin-2-yl)acetate
CID 4052053
3-(2-methylpropyl)-5-phenylimidazol-4-amine
CID 62017938
[5-methyl-2-(2-methylpropyl)-3-oxo-6-phenylpyridazin-4-yl] methanesulfonate
CID 151382215
2-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]acetate
CID 8966340
2-[5-amino-3-phenyl-4-(2-phenylethynyl)pyrazol-1-yl]acetate
CID 140639473
methyl 2-[(2,4,5-triphenylpyrazol-3-yl)methoxy]benzoate
CID 11612322
[1-(2-methylpropyl)-5-phenylpyrazol-3-yl]methanol
CID 83500409
2-(2-methylpropyl)-3-oxo-6-phenylpyridazine-4-carbonyl chloride
CID 82447273
6-(3,4,5-triphenylpyrazol-1-yl)hexanoic acid
CID 15725723

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-(2-methylpropyl)-4,5-diphenylpyrazol-3-yl]acetate?
The IUPAC name of sodium 2-[2-(2-methylpropyl)-4,5-diphenylpyrazol-3-yl]acetate (CID 24844189) is sodium 2-[2-(2-methylpropyl)-4,5-diphenylpyrazol-3-yl]acetate.
What is the SMILES notation for sodium 2-[2-(2-methylpropyl)-4,5-diphenylpyrazol-3-yl]acetate?
The canonical SMILES for sodium 2-[2-(2-methylpropyl)-4,5-diphenylpyrazol-3-yl]acetate is CC(C)Cn1nc(-c2ccccc2)c(-c2ccccc2)c1CC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[2-(2-methylpropyl)-4,5-diphenylpyrazol-3-yl]acetate?
The InChIKey is DAFCUDWOFVAVBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22N2O2.Na/c1-15(2)14-23-18(13-19(24)25)20(16-9-5-3-6-10-16)21(22-23)17-11-7-4-8-12-17;/h3-12,15H,13-14H2,1-2H3,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 2-[2-(2-methylpropyl)-4,5-diphenylpyrazol-3-yl]acetate?
sodium 2-[2-(2-methylpropyl)-4,5-diphenylpyrazol-3-yl]acetate has a molecular weight of 356.40 g/mol, XLogP of 0.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-(2-methylpropyl)-4,5-diphenylpyrazol-3-yl]acetate is sourced from PubChem (CID 24844189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).