(E)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide

C24H25N5O4S — CID 66859269

IUPAC(E)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide
SMILESCOc1cc(C)ccc1S(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1cc(C)c2cccnc21
InChIInChI=1S/C24H25N5O4S/c1-15-8-10-21(20(13-15)33-5)34(31,32)27-22(30)11-9-19-17(3)26-28(4)24(19)29-14-16(2)18-7-6-12-25-23(18)29/h6-14H,1-5H3,(H,27,30)/b11-9+
InChIKeyDBXNELPIAQJVHX-PKNBQFBNSA-N
MW479.56 g/mol
LogP3.21
Rot. Bonds6

About (E)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide

(E)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide (PubChem CID 66859269) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is (E)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide
PubChem CID66859269
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC Name(E)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide
SMILESCOc1cc(C)ccc1S(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1cc(C)c2cccnc21
InChIInChI=1S/C24H25N5O4S/c1-15-8-10-21(20(13-15)33-5)34(31,32)27-22(30)11-9-19-17(3)26-28(4)24(19)29-14-16(2)18-7-6-12-25-23(18)29/h6-14H,1-5H3,(H,27,30)/b11-9+
InChIKeyDBXNELPIAQJVHX-PKNBQFBNSA-N
XLogP3.21
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide (CID 66859269) is (E)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide is COc1cc(C)ccc1S(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1cc(C)c2cccnc21.
What is the InChIKey of (E)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide?
The InChIKey is DBXNELPIAQJVHX-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-15-8-10-21(20(13-15)33-5)34(31,32)27-22(30)11-9-19-17(3)26-28(4)24(19)29-14-16(2)18-7-6-12-25-23(18)29/h6-14H,1-5H3,(H,27,30)/b11-9+.
What are the key properties of (E)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide?
(E)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide has a molecular weight of 479.56 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 66859269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).