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

C29H32Cl2N4O — CID 166948771

IUPACN-[2-(2-adamantylamino)ethyl]-1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCNC2C3CC4CC(C3)CC2C4)nn(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H32Cl2N4O/c1-17-26(29(36)33-11-10-32-27-21-13-18-12-19(15-21)16-22(27)14-18)34-35(25-8-6-24(31)7-9-25)28(17)20-2-4-23(30)5-3-20/h2-9,18-19,21-22,27,32H,10-16H2,1H3,(H,33,36)
InChIKeyKITSTUDWLXSNLC-UHFFFAOYSA-N
MW523.51 g/mol
LogP6.30
Rot. Bonds7

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

N-[2-(2-adamantylamino)ethyl]-1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 166948771) has the molecular formula C29H32Cl2N4O and a molecular weight of 523.51 g/mol. Its IUPAC name is N-[2-(2-adamantylamino)ethyl]-1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-adamantylamino)ethyl]-1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxamide
PubChem CID166948771
Molecular FormulaC29H32Cl2N4O
Molecular Weight523.51 g/mol
Exact Mass522.20
IUPAC NameN-[2-(2-adamantylamino)ethyl]-1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCNC2C3CC4CC(C3)CC2C4)nn(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H32Cl2N4O/c1-17-26(29(36)33-11-10-32-27-21-13-18-12-19(15-21)16-22(27)14-18)34-35(25-8-6-24(31)7-9-25)28(17)20-2-4-23(30)5-3-20/h2-9,18-19,21-22,27,32H,10-16H2,1H3,(H,33,36)
InChIKeyKITSTUDWLXSNLC-UHFFFAOYSA-N
XLogP6.30
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.51
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(2-adamantylamino)ethyl]-1,5-bis(4-chlorophenyl)-4-methylpyrazole-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]-5-(4-chlorophenyl)-1-(4-cyanophenyl)-4-methylpyrazole-3-carboxamide
CID 166948854
N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 163924024
N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(3,5-dimethylphenyl)-4-methylpyrazole-3-carboxamide
CID 163427608
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]-5-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-methylpyrazole-3-carboxamide
CID 163482234
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]-5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxamide
CID 163685336
1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxylic acid
CID 66641410
N-[2-(2-adamantylamino)ethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylpiperazin-1-yl)pyrazole-3-carboxamide
CID 162699783
N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 163852334
N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrazole-3-carboxamide
CID 11546071

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-adamantylamino)ethyl]-1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-(2-adamantylamino)ethyl]-1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxamide (CID 166948771) is N-[2-(2-adamantylamino)ethyl]-1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(2-adamantylamino)ethyl]-1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-(2-adamantylamino)ethyl]-1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NCCNC2C3CC4CC(C3)CC2C4)nn(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(2-adamantylamino)ethyl]-1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxamide?
The InChIKey is KITSTUDWLXSNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O/c1-17-26(29(36)33-11-10-32-27-21-13-18-12-19(15-21)16-22(27)14-18)34-35(25-8-6-24(31)7-9-25)28(17)20-2-4-23(30)5-3-20/h2-9,18-19,21-22,27,32H,10-16H2,1H3,(H,33,36).
What are the key properties of N-[2-(2-adamantylamino)ethyl]-1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxamide?
N-[2-(2-adamantylamino)ethyl]-1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 523.51 g/mol, XLogP of 6.30, 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(4-chlorophenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 166948771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).