3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide

C23H21FN4O4S — CID 66858665

IUPAC3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide
SMILESCc1ccc(S(=O)(=O)NC(=O)C=Cc2c(C)nn(C)c2-n2ccc3cc(F)ccc32)c(O)c1
InChIInChI=1S/C23H21FN4O4S/c1-14-4-8-21(20(29)12-14)33(31,32)26-22(30)9-6-18-15(2)25-27(3)23(18)28-11-10-16-13-17(24)5-7-19(16)28/h4-13,29H,1-3H3,(H,26,30)
InChIKeyBJKYELAKOMWKOB-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.34
Rot. Bonds5

About 3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide

3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide (PubChem CID 66858665) has the molecular formula C23H21FN4O4S and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide
PubChem CID66858665
Molecular FormulaC23H21FN4O4S
Molecular Weight468.51 g/mol
Exact Mass468.13
IUPAC Name3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide
SMILESCc1ccc(S(=O)(=O)NC(=O)C=Cc2c(C)nn(C)c2-n2ccc3cc(F)ccc32)c(O)c1
InChIInChI=1S/C23H21FN4O4S/c1-14-4-8-21(20(29)12-14)33(31,32)26-22(30)9-6-18-15(2)25-27(3)23(18)28-11-10-16-13-17(24)5-7-19(16)28/h4-13,29H,1-3H3,(H,26,30)
InChIKeyBJKYELAKOMWKOB-UHFFFAOYSA-N
XLogP3.34
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-[5-(5-fluoro-1H-indol-1-yl)-1,3-dimethyl-1H-pyrazol-4-yl]-N-[(2-hydroxy-4-methylphenyl)sulfonyl]acrylamide
CID 66858662
(2E)-3-[5-(5-fluoro-1H-indol-1-yl)-1,3-dimethyl-1H-pyrazol-4-yl]-N-[(2-methoxy-4-methylphenyl)sulfonyl]acrylamide
CID 66861204
3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-methoxy-4-methylphenyl)sulfonylprop-2-enamide
CID 66861205
(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[3-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide
CID 175263245
(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-[1-(2-hydroxy-4-methylphenyl)prop-2-enylsulfonyl]prop-2-enamide
CID 175263246
(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
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 66859270
(E)-3-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 66860180
3-[5-(6-methoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 66860181
(2E)-3-[5-(6-hydroxy-1H-indol-1-yl)-1,3-dimethyl-1H-pyrazol-4-yl]-N-(pentylsulfonyl)acrylamide
CID 66860769
3-[5-(6-hydroxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66860771
(2E)-3-[5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethyl-1H-pyrazol-4-yl]-N-[(2-hydroxy-4-methylphenyl)sulfonyl]acrylamide
CID 66860885

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide?
The IUPAC name of 3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide (CID 66858665) is 3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide.
What is the SMILES notation for 3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide?
The canonical SMILES for 3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide is Cc1ccc(S(=O)(=O)NC(=O)C=Cc2c(C)nn(C)c2-n2ccc3cc(F)ccc32)c(O)c1.
What is the InChIKey of 3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide?
The InChIKey is BJKYELAKOMWKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4S/c1-14-4-8-21(20(29)12-14)33(31,32)26-22(30)9-6-18-15(2)25-27(3)23(18)28-11-10-16-13-17(24)5-7-19(16)28/h4-13,29H,1-3H3,(H,26,30).
What are the key properties of 3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide?
3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide has a molecular weight of 468.51 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(2-hydroxy-4-methylphenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 66858665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).