1-[[5-chloro-1-(oxetan-3-ylmethyl)benzimidazol-2-yl]methyl]-3-methylsulfonylpyrazolo[5,4-c]pyridine

C19H18ClN5O3S — CID 72950813

IUPAC1-[[5-chloro-1-(oxetan-3-ylmethyl)benzimidazol-2-yl]methyl]-3-methylsulfonylpyrazolo[5,4-c]pyridine
SMILESCS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CC2COC2)c2cnccc12
InChIInChI=1S/C19H18ClN5O3S/c1-29(26,27)19-14-4-5-21-7-17(14)25(23-19)9-18-22-15-6-13(20)2-3-16(15)24(18)8-12-10-28-11-12/h2-7,12H,8-11H2,1H3
InChIKeyJCRHWUFAMLOIEZ-UHFFFAOYSA-N
MW431.91 g/mol
LogP2.53
Rot. Bonds5

About 1-[[5-chloro-1-(oxetan-3-ylmethyl)benzimidazol-2-yl]methyl]-3-methylsulfonylpyrazolo[5,4-c]pyridine

1-[[5-chloro-1-(oxetan-3-ylmethyl)benzimidazol-2-yl]methyl]-3-methylsulfonylpyrazolo[5,4-c]pyridine (PubChem CID 72950813) has the molecular formula C19H18ClN5O3S and a molecular weight of 431.91 g/mol. Its IUPAC name is 1-[[5-chloro-1-(oxetan-3-ylmethyl)benzimidazol-2-yl]methyl]-3-methylsulfonylpyrazolo[5,4-c]pyridine.

Molecular Properties

Compound Name1-[[5-chloro-1-(oxetan-3-ylmethyl)benzimidazol-2-yl]methyl]-3-methylsulfonylpyrazolo[5,4-c]pyridine
PubChem CID72950813
Molecular FormulaC19H18ClN5O3S
Molecular Weight431.91 g/mol
Exact Mass431.08
IUPAC Name1-[[5-chloro-1-(oxetan-3-ylmethyl)benzimidazol-2-yl]methyl]-3-methylsulfonylpyrazolo[5,4-c]pyridine
SMILESCS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CC2COC2)c2cnccc12
InChIInChI=1S/C19H18ClN5O3S/c1-29(26,27)19-14-4-5-21-7-17(14)25(23-19)9-18-22-15-6-13(20)2-3-16(15)24(18)8-12-10-28-11-12/h2-7,12H,8-11H2,1H3
InChIKeyJCRHWUFAMLOIEZ-UHFFFAOYSA-N
XLogP2.53
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.91
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-1-(oxetan-3-ylmethyl)benzimidazol-2-yl]methyl]-3-methylsulfonylpyrazolo[5,4-c]pyridine?
The IUPAC name of 1-[[5-chloro-1-(oxetan-3-ylmethyl)benzimidazol-2-yl]methyl]-3-methylsulfonylpyrazolo[5,4-c]pyridine (CID 72950813) is 1-[[5-chloro-1-(oxetan-3-ylmethyl)benzimidazol-2-yl]methyl]-3-methylsulfonylpyrazolo[5,4-c]pyridine.
What is the SMILES notation for 1-[[5-chloro-1-(oxetan-3-ylmethyl)benzimidazol-2-yl]methyl]-3-methylsulfonylpyrazolo[5,4-c]pyridine?
The canonical SMILES for 1-[[5-chloro-1-(oxetan-3-ylmethyl)benzimidazol-2-yl]methyl]-3-methylsulfonylpyrazolo[5,4-c]pyridine is CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CC2COC2)c2cnccc12.
What is the InChIKey of 1-[[5-chloro-1-(oxetan-3-ylmethyl)benzimidazol-2-yl]methyl]-3-methylsulfonylpyrazolo[5,4-c]pyridine?
The InChIKey is JCRHWUFAMLOIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3S/c1-29(26,27)19-14-4-5-21-7-17(14)25(23-19)9-18-22-15-6-13(20)2-3-16(15)24(18)8-12-10-28-11-12/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-[[5-chloro-1-(oxetan-3-ylmethyl)benzimidazol-2-yl]methyl]-3-methylsulfonylpyrazolo[5,4-c]pyridine?
1-[[5-chloro-1-(oxetan-3-ylmethyl)benzimidazol-2-yl]methyl]-3-methylsulfonylpyrazolo[5,4-c]pyridine has a molecular weight of 431.91 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-1-(oxetan-3-ylmethyl)benzimidazol-2-yl]methyl]-3-methylsulfonylpyrazolo[5,4-c]pyridine is sourced from PubChem (CID 72950813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).