sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-(2,6-dichlorophenyl)-4-methoxyimidazo[4,5-c]pyridin-3-ide

C21H19Cl3N5NaO — CID 58425445

IUPACsodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-(2,6-dichlorophenyl)-4-methoxyimidazo[4,5-c]pyridin-3-ide
SMILESCOc1nc(-c2c(Cl)cccc2Cl)cc2nc(-c3c(Cl)c(C(C)(C)C)nn3C)[n-]c12.[Na+]
InChIInChI=1S/C21H19Cl3N5O.Na/c1-21(2,3)18-15(24)17(29(4)28-18)19-25-13-9-12(26-20(30-5)16(13)27-19)14-10(22)7-6-8-11(14)23;/h6-9H,1-5H3;/q-1;+1
InChIKeyPXPCKSAPWJMADV-UHFFFAOYSA-N
MW486.77 g/mol
LogP2.92
Rot. Bonds3

About sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-(2,6-dichlorophenyl)-4-methoxyimidazo[4,5-c]pyridin-3-ide

sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-(2,6-dichlorophenyl)-4-methoxyimidazo[4,5-c]pyridin-3-ide (PubChem CID 58425445) has the molecular formula C21H19Cl3N5NaO and a molecular weight of 486.77 g/mol. Its IUPAC name is sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-(2,6-dichlorophenyl)-4-methoxyimidazo[4,5-c]pyridin-3-ide.

Molecular Properties

Compound Namesodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-(2,6-dichlorophenyl)-4-methoxyimidazo[4,5-c]pyridin-3-ide
PubChem CID58425445
Molecular FormulaC21H19Cl3N5NaO
Molecular Weight486.77 g/mol
Exact Mass485.06
IUPAC Namesodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-(2,6-dichlorophenyl)-4-methoxyimidazo[4,5-c]pyridin-3-ide
SMILESCOc1nc(-c2c(Cl)cccc2Cl)cc2nc(-c3c(Cl)c(C(C)(C)C)nn3C)[n-]c12.[Na+]
InChIInChI=1S/C21H19Cl3N5O.Na/c1-21(2,3)18-15(24)17(29(4)28-18)19-25-13-9-12(26-20(30-5)16(13)27-19)14-10(22)7-6-8-11(14)23;/h6-9H,1-5H3;/q-1;+1
InChIKeyPXPCKSAPWJMADV-UHFFFAOYSA-N
XLogP2.92
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.77
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-(2,6-dichlorophenyl)-4-methoxyimidazo[4,5-c]pyridin-3-ide?
The IUPAC name of sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-(2,6-dichlorophenyl)-4-methoxyimidazo[4,5-c]pyridin-3-ide (CID 58425445) is sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-(2,6-dichlorophenyl)-4-methoxyimidazo[4,5-c]pyridin-3-ide.
What is the SMILES notation for sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-(2,6-dichlorophenyl)-4-methoxyimidazo[4,5-c]pyridin-3-ide?
The canonical SMILES for sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-(2,6-dichlorophenyl)-4-methoxyimidazo[4,5-c]pyridin-3-ide is COc1nc(-c2c(Cl)cccc2Cl)cc2nc(-c3c(Cl)c(C(C)(C)C)nn3C)[n-]c12.[Na+].
What is the InChIKey of sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-(2,6-dichlorophenyl)-4-methoxyimidazo[4,5-c]pyridin-3-ide?
The InChIKey is PXPCKSAPWJMADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N5O.Na/c1-21(2,3)18-15(24)17(29(4)28-18)19-25-13-9-12(26-20(30-5)16(13)27-19)14-10(22)7-6-8-11(14)23;/h6-9H,1-5H3;/q-1;+1.
What are the key properties of sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-(2,6-dichlorophenyl)-4-methoxyimidazo[4,5-c]pyridin-3-ide?
sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-(2,6-dichlorophenyl)-4-methoxyimidazo[4,5-c]pyridin-3-ide has a molecular weight of 486.77 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-(2,6-dichlorophenyl)-4-methoxyimidazo[4,5-c]pyridin-3-ide is sourced from PubChem (CID 58425445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).