3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-hydroxypiperidin-1-yl)sulfonylprop-2-enamide

C21H24ClN5O4S — CID 66860709

IUPAC3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-hydroxypiperidin-1-yl)sulfonylprop-2-enamide
SMILESCc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1C=CC(=O)NS(=O)(=O)N1CCC(O)CC1
InChIInChI=1S/C21H24ClN5O4S/c1-14-18(4-6-20(29)24-32(30,31)26-10-8-17(28)9-11-26)21(25(2)23-14)27-12-7-15-13-16(22)3-5-19(15)27/h3-7,12-13,17,28H,8-11H2,1-2H3,(H,24,29)
InChIKeyLLDJBZNRNAKZNQ-UHFFFAOYSA-N
MW477.97 g/mol
LogP2.16
Rot. Bonds5

About 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-hydroxypiperidin-1-yl)sulfonylprop-2-enamide

3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-hydroxypiperidin-1-yl)sulfonylprop-2-enamide (PubChem CID 66860709) has the molecular formula C21H24ClN5O4S and a molecular weight of 477.97 g/mol. Its IUPAC name is 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-hydroxypiperidin-1-yl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-hydroxypiperidin-1-yl)sulfonylprop-2-enamide
PubChem CID66860709
Molecular FormulaC21H24ClN5O4S
Molecular Weight477.97 g/mol
Exact Mass477.12
IUPAC Name3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-hydroxypiperidin-1-yl)sulfonylprop-2-enamide
SMILESCc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1C=CC(=O)NS(=O)(=O)N1CCC(O)CC1
InChIInChI=1S/C21H24ClN5O4S/c1-14-18(4-6-20(29)24-32(30,31)26-10-8-17(28)9-11-26)21(25(2)23-14)27-12-7-15-13-16(22)3-5-19(15)27/h3-7,12-13,17,28H,8-11H2,1-2H3,(H,24,29)
InChIKeyLLDJBZNRNAKZNQ-UHFFFAOYSA-N
XLogP2.16
TPSA109.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-hydroxypiperidin-1-yl)sulfonylprop-2-enamide?
The IUPAC name of 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-hydroxypiperidin-1-yl)sulfonylprop-2-enamide (CID 66860709) is 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-hydroxypiperidin-1-yl)sulfonylprop-2-enamide.
What is the SMILES notation for 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-hydroxypiperidin-1-yl)sulfonylprop-2-enamide?
The canonical SMILES for 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-hydroxypiperidin-1-yl)sulfonylprop-2-enamide is Cc1nn(C)c(-n2ccc3cc(Cl)ccc32)c1C=CC(=O)NS(=O)(=O)N1CCC(O)CC1.
What is the InChIKey of 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-hydroxypiperidin-1-yl)sulfonylprop-2-enamide?
The InChIKey is LLDJBZNRNAKZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O4S/c1-14-18(4-6-20(29)24-32(30,31)26-10-8-17(28)9-11-26)21(25(2)23-14)27-12-7-15-13-16(22)3-5-19(15)27/h3-7,12-13,17,28H,8-11H2,1-2H3,(H,24,29).
What are the key properties of 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-hydroxypiperidin-1-yl)sulfonylprop-2-enamide?
3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-hydroxypiperidin-1-yl)sulfonylprop-2-enamide has a molecular weight of 477.97 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-hydroxypiperidin-1-yl)sulfonylprop-2-enamide is sourced from PubChem (CID 66860709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).