N-(2-adamantyl)-4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C16H19BrF3N3O — CID 4768722

IUPACN-(2-adamantyl)-4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NC2C3CC4CC(C3)CC2C4)c(Br)c1C(F)(F)F
InChIInChI=1S/C16H19BrF3N3O/c1-23-14(16(18,19)20)11(17)13(22-23)15(24)21-12-9-3-7-2-8(5-9)6-10(12)4-7/h7-10,12H,2-6H2,1H3,(H,21,24)
InChIKeyVDPFCXZKCPYMMY-UHFFFAOYSA-N
MW406.25 g/mol
LogP3.76
Rot. Bonds2

About N-(2-adamantyl)-4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

N-(2-adamantyl)-4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 4768722) has the molecular formula C16H19BrF3N3O and a molecular weight of 406.25 g/mol. Its IUPAC name is N-(2-adamantyl)-4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID4768722
Molecular FormulaC16H19BrF3N3O
Molecular Weight406.25 g/mol
Exact Mass405.07
IUPAC NameN-(2-adamantyl)-4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NC2C3CC4CC(C3)CC2C4)c(Br)c1C(F)(F)F
InChIInChI=1S/C16H19BrF3N3O/c1-23-14(16(18,19)20)11(17)13(22-23)15(24)21-12-9-3-7-2-8(5-9)6-10(12)4-7/h7-10,12H,2-6H2,1H3,(H,21,24)
InChIKeyVDPFCXZKCPYMMY-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
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-(2-adamantyl)-4-chloro-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 832065
N-(2-adamantyl)-4-bromo-1-methyl-3-pyrazolecarboxamide
CID 844286
N-(2-adamantyl)-4-chloro-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 844562
N-(2-adamantyl)-4-bromo-1-methyl-1H-pyrazole-5-carboxamide
CID 844739
N-(1-adamantyl)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 3123027
N-(1-Adamantylmethyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4770268
4-bromo-1-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4770714
N-(1-Adamantylmethyl)-4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 17020537
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-Adamantylmethyl)-4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4769518

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-(2-adamantyl)-4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 4768722) is N-(2-adamantyl)-4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(2-adamantyl)-4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)NC2C3CC4CC(C3)CC2C4)c(Br)c1C(F)(F)F.
What is the InChIKey of N-(2-adamantyl)-4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is VDPFCXZKCPYMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF3N3O/c1-23-14(16(18,19)20)11(17)13(22-23)15(24)21-12-9-3-7-2-8(5-9)6-10(12)4-7/h7-10,12H,2-6H2,1H3,(H,21,24).
What are the key properties of N-(2-adamantyl)-4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
N-(2-adamantyl)-4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 406.25 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 4768722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).