3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)-3,4-dihydropyrazole-5-carboxamide

C21H22Cl3N5O — CID 11213501

IUPAC3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)-3,4-dihydropyrazole-5-carboxamide
SMILESCN1CCN(NC(=O)C2=NN(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C21H22Cl3N5O/c1-27-8-10-28(11-9-27)26-21(30)18-13-20(14-2-4-15(22)5-3-14)29(25-18)19-7-6-16(23)12-17(19)24/h2-7,12,20H,8-11,13H2,1H3,(H,26,30)
InChIKeyOEQUQFVGVLXFAS-UHFFFAOYSA-N
MW466.80 g/mol
LogP4.23
Rot. Bonds4

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

3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)-3,4-dihydropyrazole-5-carboxamide (PubChem CID 11213501) has the molecular formula C21H22Cl3N5O and a molecular weight of 466.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)-3,4-dihydropyrazole-5-carboxamide
PubChem CID11213501
Molecular FormulaC21H22Cl3N5O
Molecular Weight466.80 g/mol
Exact Mass465.09
IUPAC Name3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)-3,4-dihydropyrazole-5-carboxamide
SMILESCN1CCN(NC(=O)C2=NN(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C21H22Cl3N5O/c1-27-8-10-28(11-9-27)26-21(30)18-13-20(14-2-4-15(22)5-3-14)29(25-18)19-7-6-16(23)12-17(19)24/h2-7,12,20H,8-11,13H2,1H3,(H,26,30)
InChIKeyOEQUQFVGVLXFAS-UHFFFAOYSA-N
XLogP4.23
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.80
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)-3,4-dihydropyrazole-5-carboxamide (CID 11213501) is 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)-3,4-dihydropyrazole-5-carboxamide is CN1CCN(NC(=O)C2=NN(c3ccc(Cl)cc3Cl)C(c3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is OEQUQFVGVLXFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3N5O/c1-27-8-10-28(11-9-27)26-21(30)18-13-20(14-2-4-15(22)5-3-14)29(25-18)19-7-6-16(23)12-17(19)24/h2-7,12,20H,8-11,13H2,1H3,(H,26,30).
What are the key properties of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)-3,4-dihydropyrazole-5-carboxamide?
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 466.80 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 11213501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).