[(1S)-2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-1-thiophen-2-ylethyl]-dimethylazanium

C21H26ClN4OS+ — CID 9116651

IUPAC[(1S)-2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-1-thiophen-2-ylethyl]-dimethylazanium
SMILESCc1ccc(Cn2nc(C)c(C(=O)NC[C@@H](c3cccs3)[NH+](C)C)c2Cl)cc1
InChIInChI=1S/C21H25ClN4OS/c1-14-7-9-16(10-8-14)13-26-20(22)19(15(2)24-26)21(27)23-12-17(25(3)4)18-6-5-11-28-18/h5-11,17H,12-13H2,1-4H3,(H,23,27)/p+1/t17-/m0/s1
InChIKeyPRVACZDAEYPVRJ-KRWDZBQOSA-O
MW417.99 g/mol
LogP2.88
Rot. Bonds7

About [(1S)-2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-1-thiophen-2-ylethyl]-dimethylazanium

[(1S)-2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-1-thiophen-2-ylethyl]-dimethylazanium (PubChem CID 9116651) has the molecular formula C21H26ClN4OS+ and a molecular weight of 417.99 g/mol. Its IUPAC name is [(1S)-2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-1-thiophen-2-ylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-1-thiophen-2-ylethyl]-dimethylazanium
PubChem CID9116651
Molecular FormulaC21H26ClN4OS+
Molecular Weight417.99 g/mol
Exact Mass417.15
IUPAC Name[(1S)-2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-1-thiophen-2-ylethyl]-dimethylazanium
SMILESCc1ccc(Cn2nc(C)c(C(=O)NC[C@@H](c3cccs3)[NH+](C)C)c2Cl)cc1
InChIInChI=1S/C21H25ClN4OS/c1-14-7-9-16(10-8-14)13-26-20(22)19(15(2)24-26)21(27)23-12-17(25(3)4)18-6-5-11-28-18/h5-11,17H,12-13H2,1-4H3,(H,23,27)/p+1/t17-/m0/s1
InChIKeyPRVACZDAEYPVRJ-KRWDZBQOSA-O
XLogP2.88
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.99
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S)-2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-1-thiophen-2-ylethyl]-dimethylazanium 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

5-chloro-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9116652
1-benzyl-5-chloro-3-methyl-N-[(1S)-1-thiophen-2-ylethyl]pyrazole-4-carboxamide
CID 31109395
1-benzyl-5-chloro-3-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]pyrazole-4-carboxamide
CID 55337465
5-chloro-3-methyl-N-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26313221
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(2-methylpropanoylamino)ethyl]pyrazole-4-carboxamide
CID 31365143
5-chloro-N-[(4-chlorophenyl)methyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26911967
5-chloro-N-(3-hydroxybutyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 111429075
1-benzyl-5-chloro-N-(2-hydroxypropyl)-3-methylpyrazole-4-carboxamide
CID 78803331
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 51309815
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-phenylpropyl)pyrazole-4-carboxamide
CID 27647040
methyl 2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]thiophene-3-carboxylate
CID 55811820
methyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate
CID 46514721

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-1-thiophen-2-ylethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-1-thiophen-2-ylethyl]-dimethylazanium (CID 9116651) is [(1S)-2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-1-thiophen-2-ylethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-1-thiophen-2-ylethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-1-thiophen-2-ylethyl]-dimethylazanium is Cc1ccc(Cn2nc(C)c(C(=O)NC[C@@H](c3cccs3)[NH+](C)C)c2Cl)cc1.
What is the InChIKey of [(1S)-2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-1-thiophen-2-ylethyl]-dimethylazanium?
The InChIKey is PRVACZDAEYPVRJ-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H25ClN4OS/c1-14-7-9-16(10-8-14)13-26-20(22)19(15(2)24-26)21(27)23-12-17(25(3)4)18-6-5-11-28-18/h5-11,17H,12-13H2,1-4H3,(H,23,27)/p+1/t17-/m0/s1.
What are the key properties of [(1S)-2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-1-thiophen-2-ylethyl]-dimethylazanium?
[(1S)-2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-1-thiophen-2-ylethyl]-dimethylazanium has a molecular weight of 417.99 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]-1-thiophen-2-ylethyl]-dimethylazanium is sourced from PubChem (CID 9116651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).