N-(1-adamantyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C16H20F3N3O — CID 19530743

IUPACN-(1-adamantyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H20F3N3O/c17-16(18,19)13-1-2-22(21-13)9-14(23)20-15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,10-12H,3-9H2,(H,20,23)
InChIKeyNCERTXGACLIIMA-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.99
Rot. Bonds3

About N-(1-adamantyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-(1-adamantyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 19530743) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID19530743
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC NameN-(1-adamantyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H20F3N3O/c17-16(18,19)13-1-2-22(21-13)9-14(23)20-15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,10-12H,3-9H2,(H,20,23)
InChIKeyNCERTXGACLIIMA-UHFFFAOYSA-N
XLogP2.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 19530743) is N-(1-adamantyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is O=C(Cn1ccc(C(F)(F)F)n1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is NCERTXGACLIIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O/c17-16(18,19)13-1-2-22(21-13)9-14(23)20-15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,10-12H,3-9H2,(H,20,23).
What are the key properties of N-(1-adamantyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-(1-adamantyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 327.35 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 19530743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).