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

C20H24BrN5O3S — CID 66861237

IUPAC3-[5-(5-bromopyrrolo[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)c1-n1ccc2cc(Br)cnc21
InChIInChI=1S/C20H24BrN5O3S/c1-4-5-6-11-30(28,29)24-18(27)8-7-17-14(2)23-25(3)20(17)26-10-9-15-12-16(21)13-22-19(15)26/h7-10,12-13H,4-6,11H2,1-3H3,(H,24,27)
InChIKeySYXVOONJABEEPO-UHFFFAOYSA-N
MW494.42 g/mol
LogP3.48
Rot. Bonds8

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

3-[5-(5-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide (PubChem CID 66861237) has the molecular formula C20H24BrN5O3S and a molecular weight of 494.42 g/mol. Its IUPAC name is 3-[5-(5-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide.

Molecular Properties

Compound Name3-[5-(5-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
PubChem CID66861237
Molecular FormulaC20H24BrN5O3S
Molecular Weight494.42 g/mol
Exact Mass493.08
IUPAC Name3-[5-(5-bromopyrrolo[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)c1-n1ccc2cc(Br)cnc21
InChIInChI=1S/C20H24BrN5O3S/c1-4-5-6-11-30(28,29)24-18(27)8-7-17-14(2)23-25(3)20(17)26-10-9-15-12-16(21)13-22-19(15)26/h7-10,12-13H,4-6,11H2,1-3H3,(H,24,27)
InChIKeySYXVOONJABEEPO-UHFFFAOYSA-N
XLogP3.48
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The IUPAC name of 3-[5-(5-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide (CID 66861237) is 3-[5-(5-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide.
What is the SMILES notation for 3-[5-(5-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The canonical SMILES for 3-[5-(5-bromopyrrolo[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)c1-n1ccc2cc(Br)cnc21.
What is the InChIKey of 3-[5-(5-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The InChIKey is SYXVOONJABEEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O3S/c1-4-5-6-11-30(28,29)24-18(27)8-7-17-14(2)23-25(3)20(17)26-10-9-15-12-16(21)13-22-19(15)26/h7-10,12-13H,4-6,11H2,1-3H3,(H,24,27).
What are the key properties of 3-[5-(5-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
3-[5-(5-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide has a molecular weight of 494.42 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 66861237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).