sodium 1-benzyl-3-(1-benzylindol-3-yl)pyrazole-5-carboxylate

C26H20N3NaO2 — CID 141254414

IUPACsodium 1-benzyl-3-(1-benzylindol-3-yl)pyrazole-5-carboxylate
SMILESO=C([O-])c1cc(-c2cn(Cc3ccccc3)c3ccccc23)nn1Cc1ccccc1.[Na+]
InChIInChI=1S/C26H21N3O2.Na/c30-26(31)25-15-23(27-29(25)17-20-11-5-2-6-12-20)22-18-28(16-19-9-3-1-4-10-19)24-14-8-7-13-21(22)24;/h1-15,18H,16-17H2,(H,30,31);/q;+1/p-1
InChIKeyWRHPIQWAXQLQDM-UHFFFAOYSA-M
MW429.46 g/mol
LogP0.97
Rot. Bonds6

About sodium 1-benzyl-3-(1-benzylindol-3-yl)pyrazole-5-carboxylate

sodium 1-benzyl-3-(1-benzylindol-3-yl)pyrazole-5-carboxylate (PubChem CID 141254414) has the molecular formula C26H20N3NaO2 and a molecular weight of 429.46 g/mol. Its IUPAC name is sodium 1-benzyl-3-(1-benzylindol-3-yl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namesodium 1-benzyl-3-(1-benzylindol-3-yl)pyrazole-5-carboxylate
PubChem CID141254414
Molecular FormulaC26H20N3NaO2
Molecular Weight429.46 g/mol
Exact Mass429.15
IUPAC Namesodium 1-benzyl-3-(1-benzylindol-3-yl)pyrazole-5-carboxylate
SMILESO=C([O-])c1cc(-c2cn(Cc3ccccc3)c3ccccc23)nn1Cc1ccccc1.[Na+]
InChIInChI=1S/C26H21N3O2.Na/c30-26(31)25-15-23(27-29(25)17-20-11-5-2-6-12-20)22-18-28(16-19-9-3-1-4-10-19)24-14-8-7-13-21(22)24;/h1-15,18H,16-17H2,(H,30,31);/q;+1/p-1
InChIKeyWRHPIQWAXQLQDM-UHFFFAOYSA-M
XLogP0.97
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-(1-methylindol-3-yl)pyrazole-5-carbohydrazide
CID 66547513
methyl 1-benzyl-5-(1-benzylindol-3-yl)pyrazole-3-carboxylate
CID 141254418
1-[(4-chlorophenyl)methyl]-5-[1-[(4-chlorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylic acid
CID 141254377
5-(1-benzylindol-3-yl)-1,2-oxazole-3-carboxylic acid
CID 15958516
1-benzylindazole-3-carboxylate
CID 22239042
1-benzyl-3-(1-benzyl-2-methylindol-3-yl)pyrazole-5-carboxylic acid
CID 141254456
1-benzyl-3-(2,6-difluoro-4-pyridinyl)indole
CID 66552989
5-benzyl-2-(pyridin-4-ylmethyl)pyrazolo[4,3-c]quinolin-3-one
CID 118724594
ethyl 1-benzyl-5-[1-[(4-fluorophenyl)methyl]indol-3-yl]pyrazole-3-carboxylate
CID 141254425
ethyl 5-(1-benzylindol-3-yl)-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 141254427
5-benzyl-2-methylpyrazolo[4,3-c]quinolin-3-one
CID 12016985
1-benzyl-3-(6-methylsulfanyl-3-pyridinyl)indole
CID 70702189

Frequently Asked Questions

What is the IUPAC name of sodium 1-benzyl-3-(1-benzylindol-3-yl)pyrazole-5-carboxylate?
The IUPAC name of sodium 1-benzyl-3-(1-benzylindol-3-yl)pyrazole-5-carboxylate (CID 141254414) is sodium 1-benzyl-3-(1-benzylindol-3-yl)pyrazole-5-carboxylate.
What is the SMILES notation for sodium 1-benzyl-3-(1-benzylindol-3-yl)pyrazole-5-carboxylate?
The canonical SMILES for sodium 1-benzyl-3-(1-benzylindol-3-yl)pyrazole-5-carboxylate is O=C([O-])c1cc(-c2cn(Cc3ccccc3)c3ccccc23)nn1Cc1ccccc1.[Na+].
What is the InChIKey of sodium 1-benzyl-3-(1-benzylindol-3-yl)pyrazole-5-carboxylate?
The InChIKey is WRHPIQWAXQLQDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21N3O2.Na/c30-26(31)25-15-23(27-29(25)17-20-11-5-2-6-12-20)22-18-28(16-19-9-3-1-4-10-19)24-14-8-7-13-21(22)24;/h1-15,18H,16-17H2,(H,30,31);/q;+1/p-1.
What are the key properties of sodium 1-benzyl-3-(1-benzylindol-3-yl)pyrazole-5-carboxylate?
sodium 1-benzyl-3-(1-benzylindol-3-yl)pyrazole-5-carboxylate has a molecular weight of 429.46 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-benzyl-3-(1-benzylindol-3-yl)pyrazole-5-carboxylate is sourced from PubChem (CID 141254414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).