(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide

C22H24N4O3S — CID 26289208

IUPAC(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C22H24N4O3S/c1-16-21(17(2)26(24-16)19-10-6-5-7-11-19)13-14-22(27)23-18-9-8-12-20(15-18)30(28,29)25(3)4/h5-15H,1-4H3,(H,23,27)/b14-13+
InChIKeyGDMKFQPISHIZGR-BUHFOSPRSA-N
MW424.53 g/mol
LogP3.39
Rot. Bonds6

About (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 26289208) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide
PubChem CID26289208
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C22H24N4O3S/c1-16-21(17(2)26(24-16)19-10-6-5-7-11-19)13-14-22(27)23-18-9-8-12-20(15-18)30(28,29)25(3)4/h5-15H,1-4H3,(H,23,27)/b14-13+
InChIKeyGDMKFQPISHIZGR-BUHFOSPRSA-N
XLogP3.39
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 26086463
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 26249588
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 26719346
[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2494695
(E)-3-(2,6-dichlorophenyl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 8961643
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 26086243
N-[3-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide
CID 46440687
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 26914489
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 26956006
(E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26719106
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78837252
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
CID 134024963

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide (CID 26289208) is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is GDMKFQPISHIZGR-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-16-21(17(2)26(24-16)19-10-6-5-7-11-19)13-14-22(27)23-18-9-8-12-20(15-18)30(28,29)25(3)4/h5-15H,1-4H3,(H,23,27)/b14-13+.
What are the key properties of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide?
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 424.53 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 26289208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).