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

C30H32ClN5O — CID 166948854

IUPACN-[2-(2-adamantylamino)ethyl]-5-(4-chlorophenyl)-1-(4-cyanophenyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCNC2C3CC4CC(C3)CC2C4)nn(-c2ccc(C#N)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H32ClN5O/c1-18-27(30(37)34-11-10-33-28-23-13-20-12-21(15-23)16-24(28)14-20)35-36(26-8-2-19(17-32)3-9-26)29(18)22-4-6-25(31)7-5-22/h2-9,20-21,23-24,28,33H,10-16H2,1H3,(H,34,37)
InChIKeyFQYPGSSGUFZACG-UHFFFAOYSA-N
MW514.07 g/mol
LogP5.52
Rot. Bonds7

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

N-[2-(2-adamantylamino)ethyl]-5-(4-chlorophenyl)-1-(4-cyanophenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 166948854) has the molecular formula C30H32ClN5O and a molecular weight of 514.07 g/mol. Its IUPAC name is N-[2-(2-adamantylamino)ethyl]-5-(4-chlorophenyl)-1-(4-cyanophenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-adamantylamino)ethyl]-5-(4-chlorophenyl)-1-(4-cyanophenyl)-4-methylpyrazole-3-carboxamide
PubChem CID166948854
Molecular FormulaC30H32ClN5O
Molecular Weight514.07 g/mol
Exact Mass513.23
IUPAC NameN-[2-(2-adamantylamino)ethyl]-5-(4-chlorophenyl)-1-(4-cyanophenyl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCNC2C3CC4CC(C3)CC2C4)nn(-c2ccc(C#N)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H32ClN5O/c1-18-27(30(37)34-11-10-33-28-23-13-20-12-21(15-23)16-24(28)14-20)35-36(26-8-2-19(17-32)3-9-26)29(18)22-4-6-25(31)7-5-22/h2-9,20-21,23-24,28,33H,10-16H2,1H3,(H,34,37)
InChIKeyFQYPGSSGUFZACG-UHFFFAOYSA-N
XLogP5.52
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.07
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-adamantylamino)ethyl]-1,5-bis(4-chlorophenyl)-4-methylpyrazole-3-carboxamide
CID 166948771
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]-5-(4-chlorophenyl)-1-(4-cyanophenyl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-(2-adamantylamino)ethyl]-5-(4-chlorophenyl)-1-(4-cyanophenyl)-4-methylpyrazole-3-carboxamide (CID 166948854) is N-[2-(2-adamantylamino)ethyl]-5-(4-chlorophenyl)-1-(4-cyanophenyl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(2-adamantylamino)ethyl]-5-(4-chlorophenyl)-1-(4-cyanophenyl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-(2-adamantylamino)ethyl]-5-(4-chlorophenyl)-1-(4-cyanophenyl)-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NCCNC2C3CC4CC(C3)CC2C4)nn(-c2ccc(C#N)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(2-adamantylamino)ethyl]-5-(4-chlorophenyl)-1-(4-cyanophenyl)-4-methylpyrazole-3-carboxamide?
The InChIKey is FQYPGSSGUFZACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O/c1-18-27(30(37)34-11-10-33-28-23-13-20-12-21(15-23)16-24(28)14-20)35-36(26-8-2-19(17-32)3-9-26)29(18)22-4-6-25(31)7-5-22/h2-9,20-21,23-24,28,33H,10-16H2,1H3,(H,34,37).
What are the key properties of N-[2-(2-adamantylamino)ethyl]-5-(4-chlorophenyl)-1-(4-cyanophenyl)-4-methylpyrazole-3-carboxamide?
N-[2-(2-adamantylamino)ethyl]-5-(4-chlorophenyl)-1-(4-cyanophenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 514.07 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-adamantylamino)ethyl]-5-(4-chlorophenyl)-1-(4-cyanophenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 166948854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).