(E)-3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide

C21H26N4O3S — CID 66859135

IUPAC(E)-3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccccc21
InChIInChI=1S/C21H26N4O3S/c1-4-5-8-15-29(27,28)23-20(26)12-11-18-16(2)22-24(3)21(18)25-14-13-17-9-6-7-10-19(17)25/h6-7,9-14H,4-5,8,15H2,1-3H3,(H,23,26)/b12-11+
InChIKeyYSUKCWWUDMERGR-VAWYXSNFSA-N
MW414.53 g/mol
LogP3.32
Rot. Bonds8

About (E)-3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide

(E)-3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide (PubChem CID 66859135) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is (E)-3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide
PubChem CID66859135
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name(E)-3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccccc21
InChIInChI=1S/C21H26N4O3S/c1-4-5-8-15-29(27,28)23-20(26)12-11-18-16(2)22-24(3)21(18)25-14-13-17-9-6-7-10-19(17)25/h6-7,9-14H,4-5,8,15H2,1-3H3,(H,23,26)/b12-11+
InChIKeyYSUKCWWUDMERGR-VAWYXSNFSA-N
XLogP3.32
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.32
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-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide (CID 66859135) is (E)-3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide is CCCCCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccccc21.
What is the InChIKey of (E)-3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide?
The InChIKey is YSUKCWWUDMERGR-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-4-5-8-15-29(27,28)23-20(26)12-11-18-16(2)22-24(3)21(18)25-14-13-17-9-6-7-10-19(17)25/h6-7,9-14H,4-5,8,15H2,1-3H3,(H,23,26)/b12-11+.
What are the key properties of (E)-3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide?
(E)-3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide has a molecular weight of 414.53 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 66859135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).