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

C21H16ClN5O3S — CID 171614899

IUPAC4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2c(-c3cnn(C4COC4)c3)cc3c(Cl)c(C#N)cnc32)cc1
InChIInChI=1S/C21H16ClN5O3S/c1-13-2-4-17(5-3-13)31(28,29)27-19(15-9-25-26(10-15)16-11-30-12-16)6-18-20(22)14(7-23)8-24-21(18)27/h2-6,8-10,16H,11-12H2,1H3
InChIKeyRHRZNWFRQVUETM-UHFFFAOYSA-N
MW453.91 g/mol
LogP3.54
Rot. Bonds4

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

4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614899) has the molecular formula C21H16ClN5O3S and a molecular weight of 453.91 g/mol. Its IUPAC name is 4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614899
Molecular FormulaC21H16ClN5O3S
Molecular Weight453.91 g/mol
Exact Mass453.07
IUPAC Name4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2c(-c3cnn(C4COC4)c3)cc3c(Cl)c(C#N)cnc32)cc1
InChIInChI=1S/C21H16ClN5O3S/c1-13-2-4-17(5-3-13)31(28,29)27-19(15-9-25-26(10-15)16-11-30-12-16)6-18-20(22)14(7-23)8-24-21(18)27/h2-6,8-10,16H,11-12H2,1H3
InChIKeyRHRZNWFRQVUETM-UHFFFAOYSA-N
XLogP3.54
TPSA102.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614899) is 4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile is Cc1ccc(S(=O)(=O)n2c(-c3cnn(C4COC4)c3)cc3c(Cl)c(C#N)cnc32)cc1.
What is the InChIKey of 4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is RHRZNWFRQVUETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O3S/c1-13-2-4-17(5-3-13)31(28,29)27-19(15-9-25-26(10-15)16-11-30-12-16)6-18-20(22)14(7-23)8-24-21(18)27/h2-6,8-10,16H,11-12H2,1H3.
What are the key properties of 4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 453.91 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).