(E)-3-[1,3-dimethyl-5-(4-methylindol-1-yl)pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide

C22H28N4O3S — CID 66859818

IUPAC(E)-3-[1,3-dimethyl-5-(4-methylindol-1-yl)pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2c(C)cccc21
InChIInChI=1S/C22H28N4O3S/c1-5-6-7-15-30(28,29)24-21(27)12-11-19-17(3)23-25(4)22(19)26-14-13-18-16(2)9-8-10-20(18)26/h8-14H,5-7,15H2,1-4H3,(H,24,27)/b12-11+
InChIKeyWRSMOPOXEPAKPH-VAWYXSNFSA-N
MW428.56 g/mol
LogP3.63
Rot. Bonds8

About (E)-3-[1,3-dimethyl-5-(4-methylindol-1-yl)pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide

(E)-3-[1,3-dimethyl-5-(4-methylindol-1-yl)pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide (PubChem CID 66859818) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is (E)-3-[1,3-dimethyl-5-(4-methylindol-1-yl)pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1,3-dimethyl-5-(4-methylindol-1-yl)pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
PubChem CID66859818
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name(E)-3-[1,3-dimethyl-5-(4-methylindol-1-yl)pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2c(C)cccc21
InChIInChI=1S/C22H28N4O3S/c1-5-6-7-15-30(28,29)24-21(27)12-11-19-17(3)23-25(4)22(19)26-14-13-18-16(2)9-8-10-20(18)26/h8-14H,5-7,15H2,1-4H3,(H,24,27)/b12-11+
InChIKeyWRSMOPOXEPAKPH-VAWYXSNFSA-N
XLogP3.63
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.63
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

(E)-N-[1-[2-(dimethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide
CID 163288429
(E)-N-[1-[2-(diethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide
CID 163288458
2-[5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-1-yl]-N,N-dimethylacetamide
CID 163288462
N-(2-methyl-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl)-3-(4-methyl-1H-indol-1-yl)propanamide
CID 52901239
(2Z)-2-[3-(1-ethylindol-3-yl)-1-(2-ethylphenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
CID 171342311
(2Z)-2-[3-(1-benzylindol-3-yl)-1-(2-ethylphenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
CID 171342799
(2Z)-2-[1-(2-ethylphenyl)-3-(1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
CID 171357314
1-Butyl-3-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]urea
CID 66858683
(E)-3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide
CID 66858900
3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide
CID 66858902
(E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66858941
3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66858944

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1,3-dimethyl-5-(4-methylindol-1-yl)pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-[1,3-dimethyl-5-(4-methylindol-1-yl)pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide (CID 66859818) is (E)-3-[1,3-dimethyl-5-(4-methylindol-1-yl)pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[1,3-dimethyl-5-(4-methylindol-1-yl)pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[1,3-dimethyl-5-(4-methylindol-1-yl)pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide is CCCCCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2c(C)cccc21.
What is the InChIKey of (E)-3-[1,3-dimethyl-5-(4-methylindol-1-yl)pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The InChIKey is WRSMOPOXEPAKPH-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-5-6-7-15-30(28,29)24-21(27)12-11-19-17(3)23-25(4)22(19)26-14-13-18-16(2)9-8-10-20(18)26/h8-14H,5-7,15H2,1-4H3,(H,24,27)/b12-11+.
What are the key properties of (E)-3-[1,3-dimethyl-5-(4-methylindol-1-yl)pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
(E)-3-[1,3-dimethyl-5-(4-methylindol-1-yl)pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide has a molecular weight of 428.56 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1,3-dimethyl-5-(4-methylindol-1-yl)pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 66859818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).