3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine

C17H22N4O2S — CID 59593283

IUPAC3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCCCS(=O)(=O)n1nc(C)c(Cc2c[nH]c3ncccc23)c1C
InChIInChI=1S/C17H22N4O2S/c1-4-5-9-24(22,23)21-13(3)16(12(2)20-21)10-14-11-19-17-15(14)7-6-8-18-17/h6-8,11H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeyVCGYLADNFNWOEJ-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.95
Rot. Bonds6

About 3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine

3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 59593283) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID59593283
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCCCS(=O)(=O)n1nc(C)c(Cc2c[nH]c3ncccc23)c1C
InChIInChI=1S/C17H22N4O2S/c1-4-5-9-24(22,23)21-13(3)16(12(2)20-21)10-14-11-19-17-15(14)7-6-8-18-17/h6-8,11H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeyVCGYLADNFNWOEJ-UHFFFAOYSA-N
XLogP2.95
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine (CID 59593283) is 3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine is CCCCS(=O)(=O)n1nc(C)c(Cc2c[nH]c3ncccc23)c1C.
What is the InChIKey of 3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is VCGYLADNFNWOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-4-5-9-24(22,23)21-13(3)16(12(2)20-21)10-14-11-19-17-15(14)7-6-8-18-17/h6-8,11H,4-5,9-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine?
3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 346.46 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butylsulfonyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59593283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).