(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide

C24H27ClN4O3S — CID 33426934

IUPAC(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)NCCNS(=O)(=O)c3ccc(C)cc3)c2Cl)cc1
InChIInChI=1S/C24H27ClN4O3S/c1-17-4-8-20(9-5-17)16-29-24(25)22(19(3)28-29)12-13-23(30)26-14-15-27-33(31,32)21-10-6-18(2)7-11-21/h4-13,27H,14-16H2,1-3H3,(H,26,30)/b13-12+
InChIKeyYTTMOXLPNQFWKS-OUKQBFOZSA-N
MW487.03 g/mol
LogP3.62
Rot. Bonds9

About (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide

(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide (PubChem CID 33426934) has the molecular formula C24H27ClN4O3S and a molecular weight of 487.03 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
PubChem CID33426934
Molecular FormulaC24H27ClN4O3S
Molecular Weight487.03 g/mol
Exact Mass486.15
IUPAC Name(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)NCCNS(=O)(=O)c3ccc(C)cc3)c2Cl)cc1
InChIInChI=1S/C24H27ClN4O3S/c1-17-4-8-20(9-5-17)16-29-24(25)22(19(3)28-29)12-13-23(30)26-14-15-27-33(31,32)21-10-6-18(2)7-11-21/h4-13,27H,14-16H2,1-3H3,(H,26,30)/b13-12+
InChIKeyYTTMOXLPNQFWKS-OUKQBFOZSA-N
XLogP3.62
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 33426890
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide
CID 78854709
3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 78846164
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-propylprop-2-enamide
CID 25393440
3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide
CID 76866163
(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide
CID 39897463
N'-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1H-pyrrole-2-carbohydrazide
CID 78814262
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 29298778
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 2546923
(E)-N-butan-2-yl-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
CID 55334914
(E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide
CID 55924142
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide
CID 26925883

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide (CID 33426934) is (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)NCCNS(=O)(=O)c3ccc(C)cc3)c2Cl)cc1.
What is the InChIKey of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide?
The InChIKey is YTTMOXLPNQFWKS-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H27ClN4O3S/c1-17-4-8-20(9-5-17)16-29-24(25)22(19(3)28-29)12-13-23(30)26-14-15-27-33(31,32)21-10-6-18(2)7-11-21/h4-13,27H,14-16H2,1-3H3,(H,26,30)/b13-12+.
What are the key properties of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide?
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide has a molecular weight of 487.03 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide is sourced from PubChem (CID 33426934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).