N-(1-adamantyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C16H19ClF3N3O — CID 4768717

IUPACN-(1-adamantyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(Cl)c1C(F)(F)F
InChIInChI=1S/C16H19ClF3N3O/c1-23-13(16(18,19)20)11(17)12(22-23)14(24)21-15-5-8-2-9(6-15)4-10(3-8)7-15/h8-10H,2-7H2,1H3,(H,21,24)
InChIKeyFBZAQYAOAINLEI-UHFFFAOYSA-N
MW361.80 g/mol
LogP3.79
Rot. Bonds2

About N-(1-adamantyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

N-(1-adamantyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 4768717) has the molecular formula C16H19ClF3N3O and a molecular weight of 361.80 g/mol. Its IUPAC name is N-(1-adamantyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID4768717
Molecular FormulaC16H19ClF3N3O
Molecular Weight361.80 g/mol
Exact Mass361.12
IUPAC NameN-(1-adamantyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(Cl)c1C(F)(F)F
InChIInChI=1S/C16H19ClF3N3O/c1-23-13(16(18,19)20)11(17)12(22-23)14(24)21-15-5-8-2-9(6-15)4-10(3-8)7-15/h8-10H,2-7H2,1H3,(H,21,24)
InChIKeyFBZAQYAOAINLEI-UHFFFAOYSA-N
XLogP3.79
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-cyclopentyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4768527
4-chloro-N-ethyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268098
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 98332874
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 98272047
N-(1-adamantyl)-6-chloro-4-propan-2-ylpyridazine-3-carboxamide
CID 141463755
4-chloro-1-methyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267950
4-chloro-N-[2-(diethylamino)ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268103
1-(1-adamantyl)-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]urea
CID 2957886
4-chloro-N-(2,6-dimethylphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267877
N-(1-adamantyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449280
N-(1-adamantyl)-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 78879952
4-chloro-N-(2,3-dimethylphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267839

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 4768717) is N-(1-adamantyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(Cl)c1C(F)(F)F.
What is the InChIKey of N-(1-adamantyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is FBZAQYAOAINLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N3O/c1-23-13(16(18,19)20)11(17)12(22-23)14(24)21-15-5-8-2-9(6-15)4-10(3-8)7-15/h8-10H,2-7H2,1H3,(H,21,24).
What are the key properties of N-(1-adamantyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
N-(1-adamantyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 361.80 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 4768717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).