(E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide

C22H20ClN5O4S — CID 66860885

IUPAC(E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide
SMILESCc1ccc(S(=O)(=O)NC(=O)/C=C/c2c(C)nn(C)c2-n2ccc3cc(Cl)cnc32)c(O)c1
InChIInChI=1S/C22H20ClN5O4S/c1-13-4-6-19(18(29)10-13)33(31,32)26-20(30)7-5-17-14(2)25-27(3)22(17)28-9-8-15-11-16(23)12-24-21(15)28/h4-12,29H,1-3H3,(H,26,30)/b7-5+
InChIKeyCZXUKBFSGJDZED-FNORWQNLSA-N
MW485.95 g/mol
LogP3.25
Rot. Bonds5

About (E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide

(E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide (PubChem CID 66860885) has the molecular formula C22H20ClN5O4S and a molecular weight of 485.95 g/mol. Its IUPAC name is (E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide
PubChem CID66860885
Molecular FormulaC22H20ClN5O4S
Molecular Weight485.95 g/mol
Exact Mass485.09
IUPAC Name(E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide
SMILESCc1ccc(S(=O)(=O)NC(=O)/C=C/c2c(C)nn(C)c2-n2ccc3cc(Cl)cnc32)c(O)c1
InChIInChI=1S/C22H20ClN5O4S/c1-13-4-6-19(18(29)10-13)33(31,32)26-20(30)7-5-17-14(2)25-27(3)22(17)28-9-8-15-11-16(23)12-24-21(15)28/h4-12,29H,1-3H3,(H,26,30)/b7-5+
InChIKeyCZXUKBFSGJDZED-FNORWQNLSA-N
XLogP3.25
TPSA119.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide (CID 66860885) is (E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide is Cc1ccc(S(=O)(=O)NC(=O)/C=C/c2c(C)nn(C)c2-n2ccc3cc(Cl)cnc32)c(O)c1.
What is the InChIKey of (E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide?
The InChIKey is CZXUKBFSGJDZED-FNORWQNLSA-N. The full InChI is InChI=1S/C22H20ClN5O4S/c1-13-4-6-19(18(29)10-13)33(31,32)26-20(30)7-5-17-14(2)25-27(3)22(17)28-9-8-15-11-16(23)12-24-21(15)28/h4-12,29H,1-3H3,(H,26,30)/b7-5+.
What are the key properties of (E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide?
(E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide has a molecular weight of 485.95 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 66860885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).