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

C21H26N4O3S — CID 66859136

IUPAC3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)C=Cc1c(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)
InChIKeyYSUKCWWUDMERGR-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.32
Rot. Bonds8

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

3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide (PubChem CID 66859136) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide.

Molecular Properties

Compound Name3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide
PubChem CID66859136
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)C=Cc1c(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)
InChIKeyYSUKCWWUDMERGR-UHFFFAOYSA-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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Related Compounds

2-[2-(1-Methyl-1H-indol-3-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]-N-[3-(propylsulfanyl)propyl]acetamide
CID 16028926
2-[5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-1-yl]-N,N-dimethylacetamide
CID 163288462
N-(2-Ethylphenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 3563938
N-methyl-4-[2-(1-methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]butanamide
CID 16028720
N-[4-(4-methyl-12-phenyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl)phenyl]sulfonylacetamide
CID 44456708
1-[1-[2-(Dimethylamino)ethyl]indol-5-yl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 53626571
2-(1H-indol-3-yl)-N-[1-(2-methylsulfonylethyl)pyrazol-3-yl]acetamide
CID 72002095
N-[3-[[1-benzyl-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridin-6-yl]amino]phenyl]methanesulfonamide
CID 71729569
N-Butyl-4-[2-(1-methyl-1H-indol-3-YL)-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]-4-oxobutanamide
CID 46282527
(2Z)-2-[3-(1-ethylindol-3-yl)-1-(2-ethylphenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
CID 171342311
(2Z)-2-[1-(2-ethylphenyl)-3-(1H-indol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
CID 171342727
(2Z)-2-[3-(1-benzylindol-3-yl)-1-(2-ethylphenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
CID 171342799

Frequently Asked Questions

What is the IUPAC name of 3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide?
The IUPAC name of 3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide (CID 66859136) is 3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide.
What is the SMILES notation for 3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide?
The canonical SMILES for 3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide is CCCCCS(=O)(=O)NC(=O)C=Cc1c(C)nn(C)c1-n1ccc2ccccc21.
What is the InChIKey of 3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide?
The InChIKey is YSUKCWWUDMERGR-UHFFFAOYSA-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).
What are the key properties of 3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide?
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 3-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 66859136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).