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

C18H18ClN5O3S — CID 72948357

IUPAC3-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]propan-1-ol
SMILESCS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCCO)c2cnccc12
InChIInChI=1S/C18H18ClN5O3S/c1-28(26,27)18-13-5-6-20-10-16(13)24(22-18)11-17-21-14-9-12(19)3-4-15(14)23(17)7-2-8-25/h3-6,9-10,25H,2,7-8,11H2,1H3
InChIKeyZHBRVCZEHASCGY-UHFFFAOYSA-N
MW419.89 g/mol
LogP2.27
Rot. Bonds6

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

3-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]propan-1-ol (PubChem CID 72948357) has the molecular formula C18H18ClN5O3S and a molecular weight of 419.89 g/mol. Its IUPAC name is 3-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]propan-1-ol
PubChem CID72948357
Molecular FormulaC18H18ClN5O3S
Molecular Weight419.89 g/mol
Exact Mass419.08
IUPAC Name3-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]propan-1-ol
SMILESCS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCCO)c2cnccc12
InChIInChI=1S/C18H18ClN5O3S/c1-28(26,27)18-13-5-6-20-10-16(13)24(22-18)11-17-21-14-9-12(19)3-4-15(14)23(17)7-2-8-25/h3-6,9-10,25H,2,7-8,11H2,1H3
InChIKeyZHBRVCZEHASCGY-UHFFFAOYSA-N
XLogP2.27
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]propan-1-ol?
The IUPAC name of 3-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]propan-1-ol (CID 72948357) is 3-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]propan-1-ol is CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCCO)c2cnccc12.
What is the InChIKey of 3-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]propan-1-ol?
The InChIKey is ZHBRVCZEHASCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3S/c1-28(26,27)18-13-5-6-20-10-16(13)24(22-18)11-17-21-14-9-12(19)3-4-15(14)23(17)7-2-8-25/h3-6,9-10,25H,2,7-8,11H2,1H3.
What are the key properties of 3-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]propan-1-ol?
3-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]propan-1-ol has a molecular weight of 419.89 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[(3-methylsulfonylpyrazolo[5,4-c]pyridin-1-yl)methyl]benzimidazol-1-yl]propan-1-ol is sourced from PubChem (CID 72948357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).