N-(2-adamantyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C19H26F3N3O — CID 25013544

IUPACN-(2-adamantyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)(C)n1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1C(F)(F)F
InChIInChI=1S/C19H26F3N3O/c1-18(2,3)25-16(19(20,21)22)14(9-23-25)17(26)24-15-12-5-10-4-11(7-12)8-13(15)6-10/h9-13,15H,4-8H2,1-3H3,(H,24,26)
InChIKeyNKCLVSRXBXBEGX-UHFFFAOYSA-N
MW369.43 g/mol
LogP4.21
Rot. Bonds2

About N-(2-adamantyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(2-adamantyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 25013544) has the molecular formula C19H26F3N3O and a molecular weight of 369.43 g/mol. Its IUPAC name is N-(2-adamantyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID25013544
Molecular FormulaC19H26F3N3O
Molecular Weight369.43 g/mol
Exact Mass369.20
IUPAC NameN-(2-adamantyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)(C)n1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1C(F)(F)F
InChIInChI=1S/C19H26F3N3O/c1-18(2,3)25-16(19(20,21)22)14(9-23-25)17(26)24-15-12-5-10-4-11(7-12)8-13(15)6-10/h9-13,15H,4-8H2,1-3H3,(H,24,26)
InChIKeyNKCLVSRXBXBEGX-UHFFFAOYSA-N
XLogP4.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(2-adamantyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 25013544) is N-(2-adamantyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(2-adamantyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)(C)n1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1C(F)(F)F.
What is the InChIKey of N-(2-adamantyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is NKCLVSRXBXBEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O/c1-18(2,3)25-16(19(20,21)22)14(9-23-25)17(26)24-15-12-5-10-4-11(7-12)8-13(15)6-10/h9-13,15H,4-8H2,1-3H3,(H,24,26).
What are the key properties of N-(2-adamantyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(2-adamantyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 369.43 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 25013544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).