N-[2-(2-adamantylamino)ethyl]-1,5-bis(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

C29H30Cl4N4O — CID 162699751

IUPACN-[2-(2-adamantylamino)ethyl]-1,5-bis(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCNC2C3CC4CC(C3)CC2C4)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C29H30Cl4N4O/c1-15-26(29(38)35-7-6-34-27-18-9-16-8-17(11-18)12-19(27)10-16)36-37(25-5-3-21(31)14-24(25)33)28(15)22-4-2-20(30)13-23(22)32/h2-5,13-14,16-19,27,34H,6-12H2,1H3,(H,35,38)
InChIKeyXLLYOWNXBHZLFW-UHFFFAOYSA-N
MW592.40 g/mol
LogP7.61
Rot. Bonds7

About N-[2-(2-adamantylamino)ethyl]-1,5-bis(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide

N-[2-(2-adamantylamino)ethyl]-1,5-bis(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 162699751) has the molecular formula C29H30Cl4N4O and a molecular weight of 592.40 g/mol. Its IUPAC name is N-[2-(2-adamantylamino)ethyl]-1,5-bis(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-adamantylamino)ethyl]-1,5-bis(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
PubChem CID162699751
Molecular FormulaC29H30Cl4N4O
Molecular Weight592.40 g/mol
Exact Mass590.12
IUPAC NameN-[2-(2-adamantylamino)ethyl]-1,5-bis(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCNC2C3CC4CC(C3)CC2C4)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C29H30Cl4N4O/c1-15-26(29(38)35-7-6-34-27-18-9-16-8-17(11-18)12-19(27)10-16)36-37(25-5-3-21(31)14-24(25)33)28(15)22-4-2-20(30)13-23(22)32/h2-5,13-14,16-19,27,34H,6-12H2,1H3,(H,35,38)
InChIKeyXLLYOWNXBHZLFW-UHFFFAOYSA-N
XLogP7.61
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.40
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-adamantylamino)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylpiperazin-1-yl)pyrazole-3-carboxamide
CID 162699783
N-[2-(2-adamantylmethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 162699766
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
N-[3-(2-adamantyl)propyl]-1-(2,4-dichlorophenyl)-4-methyl-5-propan-2-ylpyrazole-3-carboxamide
CID 163820829
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
N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-methylpyrazole-3-carboxamide
CID 163482234
N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxamide
CID 163685336

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-adamantylamino)ethyl]-1,5-bis(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-(2-adamantylamino)ethyl]-1,5-bis(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (CID 162699751) is N-[2-(2-adamantylamino)ethyl]-1,5-bis(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(2-adamantylamino)ethyl]-1,5-bis(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-(2-adamantylamino)ethyl]-1,5-bis(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NCCNC2C3CC4CC(C3)CC2C4)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-(2-adamantylamino)ethyl]-1,5-bis(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The InChIKey is XLLYOWNXBHZLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl4N4O/c1-15-26(29(38)35-7-6-34-27-18-9-16-8-17(11-18)12-19(27)10-16)36-37(25-5-3-21(31)14-24(25)33)28(15)22-4-2-20(30)13-23(22)32/h2-5,13-14,16-19,27,34H,6-12H2,1H3,(H,35,38).
What are the key properties of N-[2-(2-adamantylamino)ethyl]-1,5-bis(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
N-[2-(2-adamantylamino)ethyl]-1,5-bis(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 592.40 g/mol, XLogP of 7.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-adamantylamino)ethyl]-1,5-bis(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 162699751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).