3-[5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide

C20H27N5O3S — CID 66874050

IUPAC3-[5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)C=Cc1c(C)nn(C)c1N1CCc2cccnc21
InChIInChI=1S/C20H27N5O3S/c1-4-5-6-14-29(27,28)23-18(26)10-9-17-15(2)22-24(3)20(17)25-13-11-16-8-7-12-21-19(16)25/h7-10,12H,4-6,11,13-14H2,1-3H3,(H,23,26)
InChIKeyXKBLUAUZKDNGRC-UHFFFAOYSA-N
MW417.54 g/mol
LogP2.47
Rot. Bonds8

About 3-[5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide

3-[5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide (PubChem CID 66874050) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 3-[5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide.

Molecular Properties

Compound Name3-[5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
PubChem CID66874050
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name3-[5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)C=Cc1c(C)nn(C)c1N1CCc2cccnc21
InChIInChI=1S/C20H27N5O3S/c1-4-5-6-14-29(27,28)23-18(26)10-9-17-15(2)22-24(3)20(17)25-13-11-16-8-7-12-21-19(16)25/h7-10,12H,4-6,11,13-14H2,1-3H3,(H,23,26)
InChIKeyXKBLUAUZKDNGRC-UHFFFAOYSA-N
XLogP2.47
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 52.47
H-Bond Donors ≤ 51
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

(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-pentylsulfonylprop-2-enamide
CID 66861089
3-[5-(5-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66861237
(E)-3-[3-cyclopropyl-5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 66858827
3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66860294
3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66860461
(E)-N-(butylsulfamoyl)-3-[5-(3-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
CID 66859849
(E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enamide
CID 66859391
(E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-propylsulfonylprop-2-enamide
CID 66861511
(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylpentylsulfonyl)prop-2-enamide
CID 66860960
(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-(1,3-dimethyl-5-pyrrolo[2,3-c]pyridin-1-ylpyrazol-4-yl)prop-2-enamide
CID 175263225
(E)-N-(cyclohexylmethylsulfamoyl)-3-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)prop-2-enamide
CID 69316032

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The IUPAC name of 3-[5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide (CID 66874050) is 3-[5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide.
What is the SMILES notation for 3-[5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The canonical SMILES for 3-[5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide is CCCCCS(=O)(=O)NC(=O)C=Cc1c(C)nn(C)c1N1CCc2cccnc21.
What is the InChIKey of 3-[5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The InChIKey is XKBLUAUZKDNGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-4-5-6-14-29(27,28)23-18(26)10-9-17-15(2)22-24(3)20(17)25-13-11-16-8-7-12-21-19(16)25/h7-10,12H,4-6,11,13-14H2,1-3H3,(H,23,26).
What are the key properties of 3-[5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
3-[5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide has a molecular weight of 417.54 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 66874050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).