butyl N-[3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoyl]sulfamate

C21H23N5O4S — CID 91208465

IUPACbutyl N-[3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoyl]sulfamate
SMILESCCCCOS(=O)(=O)NC(=O)C=Cc1c(C)nn(C)c1-n1ccc2cc(C#N)ccc21
InChIInChI=1S/C21H23N5O4S/c1-4-5-12-30-31(28,29)24-20(27)9-7-18-15(2)23-25(3)21(18)26-11-10-17-13-16(14-22)6-8-19(17)26/h6-11,13H,4-5,12H2,1-3H3,(H,24,27)
InChIKeyLYOMHLHQZMKOOU-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.73
Rot. Bonds8

About butyl N-[3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoyl]sulfamate

butyl N-[3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoyl]sulfamate (PubChem CID 91208465) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is butyl N-[3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoyl]sulfamate.

Molecular Properties

Compound Namebutyl N-[3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoyl]sulfamate
PubChem CID91208465
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Namebutyl N-[3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoyl]sulfamate
SMILESCCCCOS(=O)(=O)NC(=O)C=Cc1c(C)nn(C)c1-n1ccc2cc(C#N)ccc21
InChIInChI=1S/C21H23N5O4S/c1-4-5-12-30-31(28,29)24-20(27)9-7-18-15(2)23-25(3)21(18)26-11-10-17-13-16(14-22)6-8-19(17)26/h6-11,13H,4-5,12H2,1-3H3,(H,24,27)
InChIKeyLYOMHLHQZMKOOU-UHFFFAOYSA-N
XLogP2.73
TPSA119.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66860461
3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 66859111
3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66861089
(2E)-2-[[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
CID 66860302
butylsulfamoyl 3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate
CID 91116542
ethyl 3-[1,3-dimethyl-5-(5-methylindol-1-yl)pyrazol-4-yl]prop-2-enoate
CID 77197942
(E)-N-(butylsulfamoyl)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enamide
CID 66861251
(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylpentylsulfonyl)prop-2-enamide
CID 66860960
3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-cyclopropylsulfonylprop-2-enamide
CID 66859570
3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(cyclohexylsulfamoyl)prop-2-enamide
CID 66860608
(E)-3-[1,3-dimethyl-5-(4-methylindol-1-yl)pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66859818
3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-hydroxypiperidin-1-yl)sulfonylprop-2-enamide
CID 66860709

Frequently Asked Questions

What is the IUPAC name of butyl N-[3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoyl]sulfamate?
The IUPAC name of butyl N-[3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoyl]sulfamate (CID 91208465) is butyl N-[3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoyl]sulfamate.
What is the SMILES notation for butyl N-[3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoyl]sulfamate?
The canonical SMILES for butyl N-[3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoyl]sulfamate is CCCCOS(=O)(=O)NC(=O)C=Cc1c(C)nn(C)c1-n1ccc2cc(C#N)ccc21.
What is the InChIKey of butyl N-[3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoyl]sulfamate?
The InChIKey is LYOMHLHQZMKOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-4-5-12-30-31(28,29)24-20(27)9-7-18-15(2)23-25(3)21(18)26-11-10-17-13-16(14-22)6-8-19(17)26/h6-11,13H,4-5,12H2,1-3H3,(H,24,27).
What are the key properties of butyl N-[3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoyl]sulfamate?
butyl N-[3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoyl]sulfamate has a molecular weight of 441.51 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoyl]sulfamate is sourced from PubChem (CID 91208465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).