2-[2-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]ethoxy]ethanol

C19H20ClN5O4S — CID 72948540

IUPAC2-[2-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]ethoxy]ethanol
SMILESCS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCOCCO)c2cnccc12
InChIInChI=1S/C19H20ClN5O4S/c1-30(27,28)19-14-4-5-21-11-17(14)25(23-19)12-18-22-15-10-13(20)2-3-16(15)24(18)6-8-29-9-7-26/h2-5,10-11,26H,6-9,12H2,1H3
InChIKeyLQPNESYHCCMBLU-UHFFFAOYSA-N
MW449.92 g/mol
LogP1.90
Rot. Bonds8

About 2-[2-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]ethoxy]ethanol

2-[2-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]ethoxy]ethanol (PubChem CID 72948540) has the molecular formula C19H20ClN5O4S and a molecular weight of 449.92 g/mol. Its IUPAC name is 2-[2-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]ethoxy]ethanol
PubChem CID72948540
Molecular FormulaC19H20ClN5O4S
Molecular Weight449.92 g/mol
Exact Mass449.09
IUPAC Name2-[2-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]ethoxy]ethanol
SMILESCS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCOCCO)c2cnccc12
InChIInChI=1S/C19H20ClN5O4S/c1-30(27,28)19-14-4-5-21-11-17(14)25(23-19)12-18-22-15-10-13(20)2-3-16(15)24(18)6-8-29-9-7-26/h2-5,10-11,26H,6-9,12H2,1H3
InChIKeyLQPNESYHCCMBLU-UHFFFAOYSA-N
XLogP1.90
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]ethoxy]ethanol (CID 72948540) is 2-[2-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]ethoxy]ethanol is CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCOCCO)c2cnccc12.
What is the InChIKey of 2-[2-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]ethoxy]ethanol?
The InChIKey is LQPNESYHCCMBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O4S/c1-30(27,28)19-14-4-5-21-11-17(14)25(23-19)12-18-22-15-10-13(20)2-3-16(15)24(18)6-8-29-9-7-26/h2-5,10-11,26H,6-9,12H2,1H3.
What are the key properties of 2-[2-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]ethoxy]ethanol?
2-[2-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]ethoxy]ethanol has a molecular weight of 449.92 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]ethoxy]ethanol is sourced from PubChem (CID 72948540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).