N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

C23H25ClF3N3O — CID 11518087

IUPACN-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2C3CC4CC(C3)CC2C4)nn(CC(F)(F)F)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClF3N3O/c1-12-19(22(31)28-20-16-7-13-6-14(9-16)10-17(20)8-13)29-30(11-23(25,26)27)21(12)15-2-4-18(24)5-3-15/h2-5,13-14,16-17,20H,6-11H2,1H3,(H,28,31)
InChIKeyBWTNGDHAZHTFHU-UHFFFAOYSA-N
MW451.92 g/mol
LogP5.63
Rot. Bonds4

About N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (PubChem CID 11518087) has the molecular formula C23H25ClF3N3O and a molecular weight of 451.92 g/mol. Its IUPAC name is N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
PubChem CID11518087
Molecular FormulaC23H25ClF3N3O
Molecular Weight451.92 g/mol
Exact Mass451.16
IUPAC NameN-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
SMILESCc1c(C(=O)NC2C3CC4CC(C3)CC2C4)nn(CC(F)(F)F)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClF3N3O/c1-12-19(22(31)28-20-16-7-13-6-14(9-16)10-17(20)8-13)29-30(11-23(25,26)27)21(12)15-2-4-18(24)5-3-15/h2-5,13-14,16-17,20H,6-11H2,1H3,(H,28,31)
InChIKeyBWTNGDHAZHTFHU-UHFFFAOYSA-N
XLogP5.63
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.92
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-propan-2-ylpyrazole-3-carboxamide
CID 11546071
N-(2-adamantyl)-1-(5-chloropentyl)-4-methyl-5-phenylpyrazole-3-carboxamide
CID 21064883
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-[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-dimethylphenyl)-4-methylpyrazole-3-carboxamide
CID 163427608
N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxamide
CID 163685336
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-[2-(2-adamantylmethylamino)ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 162699766
N-(2-adamantyl)-3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxamide
CID 112811193
N-[3-(2-adamantyl)propyl]-5-(4-chlorophenyl)-1-(2,4-dimethoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 163852334

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (CID 11518087) is N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is Cc1c(C(=O)NC2C3CC4CC(C3)CC2C4)nn(CC(F)(F)F)c1-c1ccc(Cl)cc1.
What is the InChIKey of N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The InChIKey is BWTNGDHAZHTFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N3O/c1-12-19(22(31)28-20-16-7-13-6-14(9-16)10-17(20)8-13)29-30(11-23(25,26)27)21(12)15-2-4-18(24)5-3-15/h2-5,13-14,16-17,20H,6-11H2,1H3,(H,28,31).
What are the key properties of N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide has a molecular weight of 451.92 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-5-(4-chlorophenyl)-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 11518087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).