3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide

C22H27FN4O4S — CID 66859274

IUPAC3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)C=Cc1c(COC)nn(C)c1-n1ccc2cc(F)ccc21
InChIInChI=1S/C22H27FN4O4S/c1-4-5-6-13-32(29,30)25-21(28)10-8-18-19(15-31-3)24-26(2)22(18)27-12-11-16-14-17(23)7-9-20(16)27/h7-12,14H,4-6,13,15H2,1-3H3,(H,25,28)
InChIKeyADFOKKLARDOMQZ-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.30
Rot. Bonds10

About 3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide

3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide (PubChem CID 66859274) has the molecular formula C22H27FN4O4S and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide.

Molecular Properties

Compound Name3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
PubChem CID66859274
Molecular FormulaC22H27FN4O4S
Molecular Weight462.55 g/mol
Exact Mass462.17
IUPAC Name3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)C=Cc1c(COC)nn(C)c1-n1ccc2cc(F)ccc21
InChIInChI=1S/C22H27FN4O4S/c1-4-5-6-13-32(29,30)25-21(28)10-8-18-19(15-31-3)24-26(2)22(18)27-12-11-16-14-17(23)7-9-20(16)27/h7-12,14H,4-6,13,15H2,1-3H3,(H,25,28)
InChIKeyADFOKKLARDOMQZ-UHFFFAOYSA-N
XLogP3.30
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The IUPAC name of 3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide (CID 66859274) is 3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide.
What is the SMILES notation for 3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The canonical SMILES for 3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide is CCCCCS(=O)(=O)NC(=O)C=Cc1c(COC)nn(C)c1-n1ccc2cc(F)ccc21.
What is the InChIKey of 3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The InChIKey is ADFOKKLARDOMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4S/c1-4-5-6-13-32(29,30)25-21(28)10-8-18-19(15-31-3)24-26(2)22(18)27-12-11-16-14-17(23)7-9-20(16)27/h7-12,14H,4-6,13,15H2,1-3H3,(H,25,28).
What are the key properties of 3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide has a molecular weight of 462.55 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 66859274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).