(E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide

C21H25FN4O3S — CID 66858941

IUPAC(E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccc(F)cc21
InChIInChI=1S/C21H25FN4O3S/c1-4-5-6-13-30(28,29)24-20(27)10-9-18-15(2)23-25(3)21(18)26-12-11-16-7-8-17(22)14-19(16)26/h7-12,14H,4-6,13H2,1-3H3,(H,24,27)/b10-9+
InChIKeyOVQJXSDPFCIQQQ-MDZDMXLPSA-N
MW432.52 g/mol
LogP3.46
Rot. Bonds8

About (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide

(E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide (PubChem CID 66858941) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
PubChem CID66858941
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name(E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccc(F)cc21
InChIInChI=1S/C21H25FN4O3S/c1-4-5-6-13-30(28,29)24-20(27)10-9-18-15(2)23-25(3)21(18)26-12-11-16-7-8-17(22)14-19(16)26/h7-12,14H,4-6,13H2,1-3H3,(H,24,27)/b10-9+
InChIKeyOVQJXSDPFCIQQQ-MDZDMXLPSA-N
XLogP3.46
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide (CID 66858941) is (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide is CCCCCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccc(F)cc21.
What is the InChIKey of (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The InChIKey is OVQJXSDPFCIQQQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c1-4-5-6-13-30(28,29)24-20(27)10-9-18-15(2)23-25(3)21(18)26-12-11-16-7-8-17(22)14-19(16)26/h7-12,14H,4-6,13H2,1-3H3,(H,24,27)/b10-9+.
What are the key properties of (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
(E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide has a molecular weight of 432.52 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 66858941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).