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

C16H19BrF3N3O — CID 17020419

IUPACN-(1-adamantyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Br)c1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H19BrF3N3O/c1-23-12(11(17)13(22-23)16(18,19)20)14(24)21-15-5-8-2-9(6-15)4-10(3-8)7-15/h8-10H,2-7H2,1H3,(H,21,24)
InChIKeyRRJAROGUHFTSAF-UHFFFAOYSA-N
MW406.25 g/mol
LogP3.90
Rot. Bonds2

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

N-(1-adamantyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 17020419) has the molecular formula C16H19BrF3N3O and a molecular weight of 406.25 g/mol. Its IUPAC name is N-(1-adamantyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID17020419
Molecular FormulaC16H19BrF3N3O
Molecular Weight406.25 g/mol
Exact Mass405.07
IUPAC NameN-(1-adamantyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Br)c1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H19BrF3N3O/c1-23-12(11(17)13(22-23)16(18,19)20)14(24)21-15-5-8-2-9(6-15)4-10(3-8)7-15/h8-10H,2-7H2,1H3,(H,21,24)
InChIKeyRRJAROGUHFTSAF-UHFFFAOYSA-N
XLogP3.90
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-adamantyl)-4-bromo-N,1,5-trimethylpyrazole-3-carboxamide
CID 3452136
N-(1-adamantyl)-4-bromo-1-methyl-1H-pyrazole-5-carboxamide
CID 4178910
N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 3123027
4-bromo-1-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4770714
N-(1-adamantyl)-N,2-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 5103402
N-(1-adamantyl)-4-chloro-N,2-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 17020367
N-(1-adamantyl)-4-bromo-N,2,5-trimethylpyrazole-3-carboxamide
CID 3329832
N-(1-adamantylmethyl)-4-bromo-2,5-dimethylpyrazole-3-carboxamide
CID 17020939
N-(1-adamantyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4322509
N-(1-adamantyl)-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4768717
N~3~-(2-Adamantyl)-4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4768722
N-(1-Adamantylmethyl)-4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4769518

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 17020419) is N-(1-adamantyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c(Br)c1C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is RRJAROGUHFTSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF3N3O/c1-23-12(11(17)13(22-23)16(18,19)20)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-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-(1-adamantyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 406.25 g/mol, XLogP of 3.90, 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-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 17020419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).