(3R)-3-(4-aminophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide

C21H23Cl2N5O — CID 89191488

IUPAC(3R)-3-(4-aminophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
SMILESNc1ccc([C@H]2CC(C(=O)NN3CCCCC3)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H23Cl2N5O/c22-15-6-9-19(17(23)12-15)28-20(14-4-7-16(24)8-5-14)13-18(25-28)21(29)26-27-10-2-1-3-11-27/h4-9,12,20H,1-3,10-11,13,24H2,(H,26,29)/t20-/m1/s1
InChIKeyUEEKZOLATBTWFK-HXUWFJFHSA-N
MW432.36 g/mol
LogP4.40
Rot. Bonds4

About (3R)-3-(4-aminophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide

(3R)-3-(4-aminophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 89191488) has the molecular formula C21H23Cl2N5O and a molecular weight of 432.36 g/mol. Its IUPAC name is (3R)-3-(4-aminophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3R)-3-(4-aminophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
PubChem CID89191488
Molecular FormulaC21H23Cl2N5O
Molecular Weight432.36 g/mol
Exact Mass431.13
IUPAC Name(3R)-3-(4-aminophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
SMILESNc1ccc([C@H]2CC(C(=O)NN3CCCCC3)=NN2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H23Cl2N5O/c22-15-6-9-19(17(23)12-15)28-20(14-4-7-16(24)8-5-14)13-18(25-28)21(29)26-27-10-2-1-3-11-27/h4-9,12,20H,1-3,10-11,13,24H2,(H,26,29)/t20-/m1/s1
InChIKeyUEEKZOLATBTWFK-HXUWFJFHSA-N
XLogP4.40
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-aminophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3R)-3-(4-aminophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide (CID 89191488) is (3R)-3-(4-aminophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3R)-3-(4-aminophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3R)-3-(4-aminophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide is Nc1ccc([C@H]2CC(C(=O)NN3CCCCC3)=NN2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (3R)-3-(4-aminophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is UEEKZOLATBTWFK-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H23Cl2N5O/c22-15-6-9-19(17(23)12-15)28-20(14-4-7-16(24)8-5-14)13-18(25-28)21(29)26-27-10-2-1-3-11-27/h4-9,12,20H,1-3,10-11,13,24H2,(H,26,29)/t20-/m1/s1.
What are the key properties of (3R)-3-(4-aminophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
(3R)-3-(4-aminophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 432.36 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-aminophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 89191488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).