N-[2-(2-adamantylamino)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylpiperazin-1-yl)pyrazole-3-carboxamide

C28H38Cl2N6O — CID 162699783

IUPACN-[2-(2-adamantylamino)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylpiperazin-1-yl)pyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCNC2C3CC4CC(C3)CC2C4)nn(-c2ccc(Cl)cc2Cl)c1N1CCN(C)CC1
InChIInChI=1S/C28H38Cl2N6O/c1-17-25(27(37)32-6-5-31-26-20-12-18-11-19(14-20)15-21(26)13-18)33-36(24-4-3-22(29)16-23(24)30)28(17)35-9-7-34(2)8-10-35/h3-4,16,18-21,26,31H,5-15H2,1-2H3,(H,32,37)
InChIKeySWZCTBHOMDQHFA-UHFFFAOYSA-N
MW545.56 g/mol
LogP4.38
Rot. Bonds7

About N-[2-(2-adamantylamino)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylpiperazin-1-yl)pyrazole-3-carboxamide

N-[2-(2-adamantylamino)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylpiperazin-1-yl)pyrazole-3-carboxamide (PubChem CID 162699783) has the molecular formula C28H38Cl2N6O and a molecular weight of 545.56 g/mol. Its IUPAC name is N-[2-(2-adamantylamino)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylpiperazin-1-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-adamantylamino)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylpiperazin-1-yl)pyrazole-3-carboxamide
PubChem CID162699783
Molecular FormulaC28H38Cl2N6O
Molecular Weight545.56 g/mol
Exact Mass544.25
IUPAC NameN-[2-(2-adamantylamino)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylpiperazin-1-yl)pyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCNC2C3CC4CC(C3)CC2C4)nn(-c2ccc(Cl)cc2Cl)c1N1CCN(C)CC1
InChIInChI=1S/C28H38Cl2N6O/c1-17-25(27(37)32-6-5-31-26-20-12-18-11-19(14-20)15-21(26)13-18)33-36(24-4-3-22(29)16-23(24)30)28(17)35-9-7-34(2)8-10-35/h3-4,16,18-21,26,31H,5-15H2,1-2H3,(H,32,37)
InChIKeySWZCTBHOMDQHFA-UHFFFAOYSA-N
XLogP4.38
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(2-adamantylamino)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylpiperazin-1-yl)pyrazole-3-carboxamide 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

N-[2-(2-adamantylamino)ethyl]-1,5-bis(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 162699751
N-[2-(2-adamantylmethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 162699766
N-[3-(2-adamantyl)propyl]-1-(2,4-dichlorophenyl)-4-methyl-5-propan-2-ylpyrazole-3-carboxamide
CID 163820829
N-[2-(2-adamantylamino)ethyl]-1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxamide
CID 166948771
N-[2-[2-adamantyl(methyl)amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 162699793
1-(2,4-dichlorophenyl)-4-methyl-N-propyl-5-pyrrol-1-ylpyrazole-3-carboxamide
CID 50907287
1-(2,4-dichlorophenyl)-N-[2-(2,4-dichlorophenyl)ethyl]-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide
CID 45482230
N-[2-(2-adamantylamino)ethyl]-5-(4-chlorophenyl)-1-(4-cyanophenyl)-4-methylpyrazole-3-carboxamide
CID 166948854
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-4-methylpyrazole-3-carboxamide
CID 166948752
1-N,3-N-bis[4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butyl]adamantane-1,3-dicarboxamide
CID 118710164
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3-hydroxypropyl)-4-methylpyrazole-3-carboxamide
CID 10884669
N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 11102177

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-adamantylamino)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylpiperazin-1-yl)pyrazole-3-carboxamide?
The IUPAC name of N-[2-(2-adamantylamino)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylpiperazin-1-yl)pyrazole-3-carboxamide (CID 162699783) is N-[2-(2-adamantylamino)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylpiperazin-1-yl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(2-adamantylamino)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylpiperazin-1-yl)pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(2-adamantylamino)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylpiperazin-1-yl)pyrazole-3-carboxamide is Cc1c(C(=O)NCCNC2C3CC4CC(C3)CC2C4)nn(-c2ccc(Cl)cc2Cl)c1N1CCN(C)CC1.
What is the InChIKey of N-[2-(2-adamantylamino)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylpiperazin-1-yl)pyrazole-3-carboxamide?
The InChIKey is SWZCTBHOMDQHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38Cl2N6O/c1-17-25(27(37)32-6-5-31-26-20-12-18-11-19(14-20)15-21(26)13-18)33-36(24-4-3-22(29)16-23(24)30)28(17)35-9-7-34(2)8-10-35/h3-4,16,18-21,26,31H,5-15H2,1-2H3,(H,32,37).
What are the key properties of N-[2-(2-adamantylamino)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylpiperazin-1-yl)pyrazole-3-carboxamide?
N-[2-(2-adamantylamino)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylpiperazin-1-yl)pyrazole-3-carboxamide has a molecular weight of 545.56 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-adamantylamino)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylpiperazin-1-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 162699783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).