4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexane-1-carbaldehyde

C24H24N4O3S — CID 59238834

IUPAC4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexane-1-carbaldehyde
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(C=O)CC4)cc23)cn1
InChIInChI=1S/C24H24N4O3S/c1-27-14-20(13-26-27)23-15-28(32(30,31)21-5-3-2-4-6-21)24-22(23)11-19(12-25-24)18-9-7-17(16-29)8-10-18/h2-6,11-18H,7-10H2,1H3
InChIKeySODMBDORNIRBTC-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.15
Rot. Bonds5

About 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexane-1-carbaldehyde

4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexane-1-carbaldehyde (PubChem CID 59238834) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexane-1-carbaldehyde
PubChem CID59238834
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexane-1-carbaldehyde
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(C=O)CC4)cc23)cn1
InChIInChI=1S/C24H24N4O3S/c1-27-14-20(13-26-27)23-15-28(32(30,31)21-5-3-2-4-6-21)24-22(23)11-19(12-25-24)18-9-7-17(16-29)8-10-18/h2-6,11-18H,7-10H2,1H3
InChIKeySODMBDORNIRBTC-UHFFFAOYSA-N
XLogP4.15
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexane-1-carbaldehyde (CID 59238834) is 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexane-1-carbaldehyde is Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(C=O)CC4)cc23)cn1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexane-1-carbaldehyde?
The InChIKey is SODMBDORNIRBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-27-14-20(13-26-27)23-15-28(32(30,31)21-5-3-2-4-6-21)24-22(23)11-19(12-25-24)18-9-7-17(16-29)8-10-18/h2-6,11-18H,7-10H2,1H3.
What are the key properties of 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexane-1-carbaldehyde?
4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexane-1-carbaldehyde has a molecular weight of 448.55 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 59238834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).