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

C21H26N4O4S — CID 66860769

IUPAC(E)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccc(O)cc21
InChIInChI=1S/C21H26N4O4S/c1-4-5-6-13-30(28,29)23-20(27)10-9-18-15(2)22-24(3)21(18)25-12-11-16-7-8-17(26)14-19(16)25/h7-12,14,26H,4-6,13H2,1-3H3,(H,23,27)/b10-9+
InChIKeyIOPCAKWTWLPZTP-MDZDMXLPSA-N
MW430.53 g/mol
LogP3.03
Rot. Bonds8

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

(E)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide (PubChem CID 66860769) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is (E)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
PubChem CID66860769
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name(E)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccc(O)cc21
InChIInChI=1S/C21H26N4O4S/c1-4-5-6-13-30(28,29)23-20(27)10-9-18-15(2)22-24(3)21(18)25-12-11-16-7-8-17(26)14-19(16)25/h7-12,14,26H,4-6,13H2,1-3H3,(H,23,27)/b10-9+
InChIKeyIOPCAKWTWLPZTP-MDZDMXLPSA-N
XLogP3.03
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.03
H-Bond Donors ≤ 52
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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Related Compounds

(2E)-3-[5-(5-fluoro-1H-indol-1-yl)-1,3-dimethyl-1H-pyrazol-4-yl]-N-[(2-hydroxy-4-methylphenyl)sulfonyl]acrylamide
CID 66858662
3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide
CID 66858665
(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[3-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide
CID 175263245
(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide
CID 175263246
(E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide
CID 66858650
N-(butylsulfamoyl)-3-[1,3-dimethyl-5-[6-(2-oxopropoxy)indol-1-yl]pyrazol-4-yl]prop-2-enamide
CID 66858653
Butyl-[2-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamic acid
CID 66858905
2-[5-(6-Methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethanesulfonamide
CID 66858957
(2E)-3-[5-(1H-indol-1-yl)-1,3-dimethyl-1H-pyrazol-4-yl]-N-(pentylsulfonyl)acrylamide
CID 66859135
3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide
CID 66859136
(E)-3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66859224
3-[5-(6-methoxy-2,3-dihydroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66859225

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide (CID 66860769) is (E)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[5-(6-hydroxyindol-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(O)cc21.
What is the InChIKey of (E)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The InChIKey is IOPCAKWTWLPZTP-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-4-5-6-13-30(28,29)23-20(27)10-9-18-15(2)22-24(3)21(18)25-12-11-16-7-8-17(26)14-19(16)25/h7-12,14,26H,4-6,13H2,1-3H3,(H,23,27)/b10-9+.
What are the key properties of (E)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
(E)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide has a molecular weight of 430.53 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 66860769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).