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

C19H20ClN5O3S — CID 72948537

IUPAC4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]butan-1-ol
SMILESCS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCCCO)c2cnccc12
InChIInChI=1S/C19H20ClN5O3S/c1-29(27,28)19-14-6-7-21-11-17(14)25(23-19)12-18-22-15-10-13(20)4-5-16(15)24(18)8-2-3-9-26/h4-7,10-11,26H,2-3,8-9,12H2,1H3
InChIKeyCCEVTLUASIOTJJ-UHFFFAOYSA-N
MW433.92 g/mol
LogP2.66
Rot. Bonds7

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

4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]butan-1-ol (PubChem CID 72948537) has the molecular formula C19H20ClN5O3S and a molecular weight of 433.92 g/mol. Its IUPAC name is 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]butan-1-ol.

Molecular Properties

Compound Name4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]butan-1-ol
PubChem CID72948537
Molecular FormulaC19H20ClN5O3S
Molecular Weight433.92 g/mol
Exact Mass433.10
IUPAC Name4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]butan-1-ol
SMILESCS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCCCO)c2cnccc12
InChIInChI=1S/C19H20ClN5O3S/c1-29(27,28)19-14-6-7-21-11-17(14)25(23-19)12-18-22-15-10-13(20)4-5-16(15)24(18)8-2-3-9-26/h4-7,10-11,26H,2-3,8-9,12H2,1H3
InChIKeyCCEVTLUASIOTJJ-UHFFFAOYSA-N
XLogP2.66
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[5-Chloro-2-[(3-methylsulfonylpyrazolo[3,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1,1-trifluorobutan-2-ol
CID 72710836
3-[5-Chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]propan-1-ol
CID 72948357
4-[5-Chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylbutan-2-ol
CID 72948536
2-[2-[5-Chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]ethoxy]ethanol
CID 72948540
5-[5-Chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-2-methylpentan-2-ol
CID 72948541
4-[5-Chloro-2-[(3-methylsulfonylpyrazolo[3,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-1,1-difluorobutan-2-ol
CID 72948717
5-Chloro-1-[3-(methylsulfonyl)propyl]-2-{[3-(methylsulfonyl)-1H-pyrrolo[2,3-c]pyridin-1-yl]methyl}-1H-benzimidazole
CID 72949974
1-({5-chloro-1-[3-(methylsulfonyl)propyl]-1H-benzimidazol-2-yl}methyl)-3-(methylsulfonyl)-1H-indazole
CID 72950143
1-({5-Chloro-1-[3-(methylsulfonyl)propyl]-1H-benzimidazol-2-yl}methyl)-3-(methylsulfonyl)-1H-pyrazolo[3,4-c]pyridine
CID 72950145
1-[[5-Chloro-1-(3,3,3-trifluoropropyl)benzimidazol-2-yl]methyl]-3-methylsulfonylpyrazolo[3,4-c]pyridine
CID 72950811
1-{[5-Chloro-1-(oxetan-3-ylmethyl)-1H-benzimidazol-2-yl]methyl}-3-(methylsulfonyl)-1H-pyrazolo[3,4-c]pyridine
CID 72950813
2-[5-Chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]ethanol
CID 89933241

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]butan-1-ol?
The IUPAC name of 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]butan-1-ol (CID 72948537) is 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]butan-1-ol.
What is the SMILES notation for 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]butan-1-ol?
The canonical SMILES for 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]butan-1-ol is CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCCCO)c2cnccc12.
What is the InChIKey of 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]butan-1-ol?
The InChIKey is CCEVTLUASIOTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3S/c1-29(27,28)19-14-6-7-21-11-17(14)25(23-19)12-18-22-15-10-13(20)4-5-16(15)24(18)8-2-3-9-26/h4-7,10-11,26H,2-3,8-9,12H2,1H3.
What are the key properties of 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]butan-1-ol?
4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]butan-1-ol has a molecular weight of 433.92 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]butan-1-ol is sourced from PubChem (CID 72948537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).