(3S,4S)-3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide

C21H24BrCl2IN4OS — CID 69334868

IUPAC(3S,4S)-3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide
SMILESC[C@@H]1C(C(=O)N[N+]2(C)CCCCC2)=NN(c2ccc(Cl)cc2Cl)[C@@H]1c1cc(Br)cs1.[I-]
InChIInChI=1S/C21H23BrCl2N4OS.HI/c1-13-19(21(29)26-28(2)8-4-3-5-9-28)25-27(17-7-6-15(23)11-16(17)24)20(13)18-10-14(22)12-30-18;/h6-7,10-13,20H,3-5,8-9H2,1-2H3;1H/t13-,20+;/m1./s1
InChIKeyRDRWYRGWYIOSMF-MFGVPAKVSA-N
MW658.23 g/mol
LogP3.04
Rot. Bonds4

About (3S,4S)-3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide

(3S,4S)-3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide (PubChem CID 69334868) has the molecular formula C21H24BrCl2IN4OS and a molecular weight of 658.23 g/mol. Its IUPAC name is (3S,4S)-3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide.

Molecular Properties

Compound Name(3S,4S)-3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide
PubChem CID69334868
Molecular FormulaC21H24BrCl2IN4OS
Molecular Weight658.23 g/mol
Exact Mass655.93
IUPAC Name(3S,4S)-3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide
SMILESC[C@@H]1C(C(=O)N[N+]2(C)CCCCC2)=NN(c2ccc(Cl)cc2Cl)[C@@H]1c1cc(Br)cs1.[I-]
InChIInChI=1S/C21H23BrCl2N4OS.HI/c1-13-19(21(29)26-28(2)8-4-3-5-9-28)25-27(17-7-6-15(23)11-16(17)24)20(13)18-10-14(22)12-30-18;/h6-7,10-13,20H,3-5,8-9H2,1-2H3;1H/t13-,20+;/m1./s1
InChIKeyRDRWYRGWYIOSMF-MFGVPAKVSA-N
XLogP3.04
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.23
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3S,4S)-3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide?
The IUPAC name of (3S,4S)-3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide (CID 69334868) is (3S,4S)-3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide.
What is the SMILES notation for (3S,4S)-3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide?
The canonical SMILES for (3S,4S)-3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide is C[C@@H]1C(C(=O)N[N+]2(C)CCCCC2)=NN(c2ccc(Cl)cc2Cl)[C@@H]1c1cc(Br)cs1.[I-].
What is the InChIKey of (3S,4S)-3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide?
The InChIKey is RDRWYRGWYIOSMF-MFGVPAKVSA-N. The full InChI is InChI=1S/C21H23BrCl2N4OS.HI/c1-13-19(21(29)26-28(2)8-4-3-5-9-28)25-27(17-7-6-15(23)11-16(17)24)20(13)18-10-14(22)12-30-18;/h6-7,10-13,20H,3-5,8-9H2,1-2H3;1H/t13-,20+;/m1./s1.
What are the key properties of (3S,4S)-3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide?
(3S,4S)-3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide has a molecular weight of 658.23 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(4-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-(1-methylpiperidin-1-ium-1-yl)-3,4-dihydropyrazole-5-carboxamide iodide is sourced from PubChem (CID 69334868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).