3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide

C22H22ClFN4O3S — CID 78846164

IUPAC3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)C=Cc2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1
InChIInChI=1S/C22H22ClFN4O3S/c1-15-3-9-19(10-4-15)32(30,31)26-14-13-25-21(29)12-11-20-16(2)27-28(22(20)23)18-7-5-17(24)6-8-18/h3-12,26H,13-14H2,1-2H3,(H,25,29)
InChIKeyKMBSDISMDAJBQS-UHFFFAOYSA-N
MW476.96 g/mol
LogP3.39
Rot. Bonds8

About 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide

3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide (PubChem CID 78846164) has the molecular formula C22H22ClFN4O3S and a molecular weight of 476.96 g/mol. Its IUPAC name is 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
PubChem CID78846164
Molecular FormulaC22H22ClFN4O3S
Molecular Weight476.96 g/mol
Exact Mass476.11
IUPAC Name3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)C=Cc2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1
InChIInChI=1S/C22H22ClFN4O3S/c1-15-3-9-19(10-4-15)32(30,31)26-14-13-25-21(29)12-11-20-16(2)27-28(22(20)23)18-7-5-17(24)6-8-18/h3-12,26H,13-14H2,1-2H3,(H,25,29)
InChIKeyKMBSDISMDAJBQS-UHFFFAOYSA-N
XLogP3.39
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 53.39
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'}

Analyze 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-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

Related Compounds

(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 33426934
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 33426890
1-(4-fluorophenyl)-3-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 33426862
[2-(tert-butylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 2492139
propan-2-yl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 43018413
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 8952965
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]prop-2-enamide
CID 55619718
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enamide
CID 56583503
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 6213636
3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76878069
3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide
CID 55731879
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 7946950

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide?
The IUPAC name of 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide (CID 78846164) is 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide.
What is the SMILES notation for 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide?
The canonical SMILES for 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide is Cc1ccc(S(=O)(=O)NCCNC(=O)C=Cc2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1.
What is the InChIKey of 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide?
The InChIKey is KMBSDISMDAJBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3S/c1-15-3-9-19(10-4-15)32(30,31)26-14-13-25-21(29)12-11-20-16(2)27-28(22(20)23)18-7-5-17(24)6-8-18/h3-12,26H,13-14H2,1-2H3,(H,25,29).
What are the key properties of 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide?
3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide has a molecular weight of 476.96 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide is sourced from PubChem (CID 78846164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).