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

C16H19ClF3N3O — CID 25013546

IUPACN-(2-adamantyl)-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1nc(C(F)(F)F)c(C(=O)NC2C3CC4CC(C3)CC2C4)c1Cl
InChIInChI=1S/C16H19ClF3N3O/c1-23-14(17)11(13(22-23)16(18,19)20)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)
InChIKeyZYSRLEHXQWQLFH-UHFFFAOYSA-N
MW361.80 g/mol
LogP3.65
Rot. Bonds2

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

N-(2-adamantyl)-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 25013546) has the molecular formula C16H19ClF3N3O and a molecular weight of 361.80 g/mol. Its IUPAC name is N-(2-adamantyl)-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID25013546
Molecular FormulaC16H19ClF3N3O
Molecular Weight361.80 g/mol
Exact Mass361.12
IUPAC NameN-(2-adamantyl)-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1nc(C(F)(F)F)c(C(=O)NC2C3CC4CC(C3)CC2C4)c1Cl
InChIInChI=1S/C16H19ClF3N3O/c1-23-14(17)11(13(22-23)16(18,19)20)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)
InChIKeyZYSRLEHXQWQLFH-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(2-adamantyl)-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 25013546) is N-(2-adamantyl)-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(2-adamantyl)-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1nc(C(F)(F)F)c(C(=O)NC2C3CC4CC(C3)CC2C4)c1Cl.
What is the InChIKey of N-(2-adamantyl)-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ZYSRLEHXQWQLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N3O/c1-23-14(17)11(13(22-23)16(18,19)20)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)-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-(2-adamantyl)-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 361.80 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 25013546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).