(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide

C24H23FN4O4S — CID 66861204

IUPAC(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide
SMILESCOc1cc(C)ccc1S(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2cc(F)ccc21
InChIInChI=1S/C24H23FN4O4S/c1-15-5-9-22(21(13-15)33-4)34(31,32)27-23(30)10-7-19-16(2)26-28(3)24(19)29-12-11-17-14-18(25)6-8-20(17)29/h5-14H,1-4H3,(H,27,30)/b10-7+
InChIKeyMAKZWPDIIVEGFM-JXMROGBWSA-N
MW482.54 g/mol
LogP3.65
Rot. Bonds6

About (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide

(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide (PubChem CID 66861204) has the molecular formula C24H23FN4O4S and a molecular weight of 482.54 g/mol. Its IUPAC name is (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide
PubChem CID66861204
Molecular FormulaC24H23FN4O4S
Molecular Weight482.54 g/mol
Exact Mass482.14
IUPAC Name(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide
SMILESCOc1cc(C)ccc1S(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2cc(F)ccc21
InChIInChI=1S/C24H23FN4O4S/c1-15-5-9-22(21(13-15)33-4)34(31,32)27-23(30)10-7-19-16(2)26-28(3)24(19)29-12-11-17-14-18(25)6-8-20(17)29/h5-14H,1-4H3,(H,27,30)/b10-7+
InChIKeyMAKZWPDIIVEGFM-JXMROGBWSA-N
XLogP3.65
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
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 (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide (CID 66861204) is (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide is COc1cc(C)ccc1S(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2cc(F)ccc21.
What is the InChIKey of (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide?
The InChIKey is MAKZWPDIIVEGFM-JXMROGBWSA-N. The full InChI is InChI=1S/C24H23FN4O4S/c1-15-5-9-22(21(13-15)33-4)34(31,32)27-23(30)10-7-19-16(2)26-28(3)24(19)29-12-11-17-14-18(25)6-8-20(17)29/h5-14H,1-4H3,(H,27,30)/b10-7+.
What are the key properties of (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide?
(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide has a molecular weight of 482.54 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 66861204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).