1-(4-methylphenyl)sulfonyl-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine

C22H22N4O3S — CID 118676642

IUPAC1-(4-methylphenyl)sulfonyl-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(-c4cnn(C5CCCCO5)c4)ccc32)cc1
InChIInChI=1S/C22H22N4O3S/c1-16-5-7-18(8-6-16)30(27,28)26-12-11-20-21(26)10-9-19(24-20)17-14-23-25(15-17)22-4-2-3-13-29-22/h5-12,14-15,22H,2-4,13H2,1H3
InChIKeyNKOFIDLBARQMLW-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.14
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine

1-(4-methylphenyl)sulfonyl-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine (PubChem CID 118676642) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
PubChem CID118676642
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name1-(4-methylphenyl)sulfonyl-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(-c4cnn(C5CCCCO5)c4)ccc32)cc1
InChIInChI=1S/C22H22N4O3S/c1-16-5-7-18(8-6-16)30(27,28)26-12-11-20-21(26)10-9-19(24-20)17-14-23-25(15-17)22-4-2-3-13-29-22/h5-12,14-15,22H,2-4,13H2,1H3
InChIKeyNKOFIDLBARQMLW-UHFFFAOYSA-N
XLogP4.14
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine (CID 118676642) is 1-(4-methylphenyl)sulfonyl-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine is Cc1ccc(S(=O)(=O)n2ccc3nc(-c4cnn(C5CCCCO5)c4)ccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
The InChIKey is NKOFIDLBARQMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-16-5-7-18(8-6-16)30(27,28)26-12-11-20-21(26)10-9-19(24-20)17-14-23-25(15-17)22-4-2-3-13-29-22/h5-12,14-15,22H,2-4,13H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
1-(4-methylphenyl)sulfonyl-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine has a molecular weight of 422.51 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 118676642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).