(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide

C22H23Cl3N4O2 — CID 69111901

IUPAC(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESC[C@@H]1C(C(=O)NN2CCCC(O)C2)=NN(c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H23Cl3N4O2/c1-13-20(22(31)27-28-10-2-3-17(30)12-28)26-29(19-9-8-16(24)11-18(19)25)21(13)14-4-6-15(23)7-5-14/h4-9,11,13,17,21,30H,2-3,10,12H2,1H3,(H,27,31)/t13-,17?,21+/m1/s1
InChIKeyWLQYELQQOYOSAD-KVCBOLPTSA-N
MW481.81 g/mol
LogP4.69
Rot. Bonds4

About (3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide

(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 69111901) has the molecular formula C22H23Cl3N4O2 and a molecular weight of 481.81 g/mol. Its IUPAC name is (3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID69111901
Molecular FormulaC22H23Cl3N4O2
Molecular Weight481.81 g/mol
Exact Mass480.09
IUPAC Name(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESC[C@@H]1C(C(=O)NN2CCCC(O)C2)=NN(c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H23Cl3N4O2/c1-13-20(22(31)27-28-10-2-3-17(30)12-28)26-29(19-9-8-16(24)11-18(19)25)21(13)14-4-6-15(23)7-5-14/h4-9,11,13,17,21,30H,2-3,10,12H2,1H3,(H,27,31)/t13-,17?,21+/m1/s1
InChIKeyWLQYELQQOYOSAD-KVCBOLPTSA-N
XLogP4.69
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.81
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide 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-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (CID 69111901) is (3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is C[C@@H]1C(C(=O)NN2CCCC(O)C2)=NN(c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is WLQYELQQOYOSAD-KVCBOLPTSA-N. The full InChI is InChI=1S/C22H23Cl3N4O2/c1-13-20(22(31)27-28-10-2-3-17(30)12-28)26-29(19-9-8-16(24)11-18(19)25)21(13)14-4-6-15(23)7-5-14/h4-9,11,13,17,21,30H,2-3,10,12H2,1H3,(H,27,31)/t13-,17?,21+/m1/s1.
What are the key properties of (3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 481.81 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 69111901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).