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

C17H21BrF3N3O — CID 4769518

IUPACN-(1-adamantylmethyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Br)c1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21BrF3N3O/c1-24-13(12(18)14(23-24)17(19,20)21)15(25)22-8-16-5-9-2-10(6-16)4-11(3-9)7-16/h9-11H,2-8H2,1H3,(H,22,25)
InChIKeyINUYEXUKYRNHOJ-UHFFFAOYSA-N
MW420.27 g/mol
LogP4.15
Rot. Bonds3

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

N-(1-adamantylmethyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 4769518) has the molecular formula C17H21BrF3N3O and a molecular weight of 420.27 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID4769518
Molecular FormulaC17H21BrF3N3O
Molecular Weight420.27 g/mol
Exact Mass419.08
IUPAC NameN-(1-adamantylmethyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Br)c1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21BrF3N3O/c1-24-13(12(18)14(23-24)17(19,20)21)15(25)22-8-16-5-9-2-10(6-16)4-11(3-9)7-16/h9-11H,2-8H2,1H3,(H,22,25)
InChIKeyINUYEXUKYRNHOJ-UHFFFAOYSA-N
XLogP4.15
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.27
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 4769518) is N-(1-adamantylmethyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c(Br)c1C(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is INUYEXUKYRNHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrF3N3O/c1-24-13(12(18)14(23-24)17(19,20)21)15(25)22-8-16-5-9-2-10(6-16)4-11(3-9)7-16/h9-11H,2-8H2,1H3,(H,22,25).
What are the key properties of N-(1-adamantylmethyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-(1-adamantylmethyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 420.27 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 4769518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).