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

C20H26N6O3S — CID 66859391

IUPAC(E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enamide
SMILESCCCCNS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1cc(C)c2cccnc21
InChIInChI=1S/C20H26N6O3S/c1-5-6-12-22-30(28,29)24-18(27)10-9-17-15(3)23-25(4)20(17)26-13-14(2)16-8-7-11-21-19(16)26/h7-11,13,22H,5-6,12H2,1-4H3,(H,24,27)/b10-9+
InChIKeyPOBGPSUIYNIKPK-MDZDMXLPSA-N
MW430.53 g/mol
LogP2.14
Rot. Bonds8

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

(E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enamide (PubChem CID 66859391) has the molecular formula C20H26N6O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is (E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enamide
PubChem CID66859391
Molecular FormulaC20H26N6O3S
Molecular Weight430.53 g/mol
Exact Mass430.18
IUPAC Name(E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enamide
SMILESCCCCNS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1cc(C)c2cccnc21
InChIInChI=1S/C20H26N6O3S/c1-5-6-12-22-30(28,29)24-18(27)10-9-17-15(3)23-25(4)20(17)26-13-14(2)16-8-7-11-21-19(16)26/h7-11,13,22H,5-6,12H2,1-4H3,(H,24,27)/b10-9+
InChIKeyPOBGPSUIYNIKPK-MDZDMXLPSA-N
XLogP2.14
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.14
H-Bond Donors ≤ 52
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)-N-(butylsulfamoyl)-3-[5-(3-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
CID 66859849
3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enoic acid
CID 66859874
N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]prop-2-enamide
CID 66860077
(E)-N-(cyclohexylmethylsulfamoyl)-3-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)prop-2-enamide
CID 69316032
(E)-N-(butylsulfamoyl)-3-[5-[6-(cyclopropylmethoxy)indol-1-yl]-1,3-dimethylpyrazol-4-yl]prop-2-enamide
CID 66861251
(E)-3-[1,3-dimethyl-5-(4-methylindol-1-yl)pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66859818
3-(3-cyclopropyl-1-methyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)-N-(3-methylbutylsulfamoyl)prop-2-enamide
CID 66859235
3-[5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66874050
(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide
CID 174588840
(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-(3-cyclopropyl-1-methyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)prop-2-enamide
CID 174603879
N-(cyclopropylmethylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide
CID 66860754
(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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enamide (CID 66859391) is (E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enamide is CCCCNS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1cc(C)c2cccnc21.
What is the InChIKey of (E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enamide?
The InChIKey is POBGPSUIYNIKPK-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H26N6O3S/c1-5-6-12-22-30(28,29)24-18(27)10-9-17-15(3)23-25(4)20(17)26-13-14(2)16-8-7-11-21-19(16)26/h7-11,13,22H,5-6,12H2,1-4H3,(H,24,27)/b10-9+.
What are the key properties of (E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enamide?
(E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 430.53 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 66859391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).