N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]adamantane-1-carboxamide

C17H22F3N3O — CID 90588607

IUPACN-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]adamantane-1-carboxamide
SMILESO=C(NCCn1ccc(C(F)(F)F)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22F3N3O/c18-17(19,20)14-1-3-23(22-14)4-2-21-15(24)16-8-11-5-12(9-16)7-13(6-11)10-16/h1,3,11-13H,2,4-10H2,(H,21,24)
InChIKeyFJNWOLVMMVVJAQ-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.23
Rot. Bonds4

About N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]adamantane-1-carboxamide

N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]adamantane-1-carboxamide (PubChem CID 90588607) has the molecular formula C17H22F3N3O and a molecular weight of 341.38 g/mol. Its IUPAC name is N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]adamantane-1-carboxamide
PubChem CID90588607
Molecular FormulaC17H22F3N3O
Molecular Weight341.38 g/mol
Exact Mass341.17
IUPAC NameN-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]adamantane-1-carboxamide
SMILESO=C(NCCn1ccc(C(F)(F)F)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22F3N3O/c18-17(19,20)14-1-3-23(22-14)4-2-21-15(24)16-8-11-5-12(9-16)7-13(6-11)10-16/h1,3,11-13H,2,4-10H2,(H,21,24)
InChIKeyFJNWOLVMMVVJAQ-UHFFFAOYSA-N
XLogP3.23
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-adamantyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
CID 4335808
2-(1-adamantyl)-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide
CID 4671711
N-[(2-ethylpyrazol-3-yl)methyl]cyclohexanecarboxamide
CID 19294730
N-[(1-methyl-1H-pyrazol-5-yl)methyl]cyclohexanecarboxamide
CID 19575432
N-methyl-N-[(2-methylpyrazol-3-yl)methyl]adamantane-1-carboxamide
CID 71458596
N-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)cyclohex-3-enecarboxamide
CID 71808053
N-(1-adamantylmethyl)-2-(difluoromethyl)pyrazole-3-carboxamide
CID 4769487
N-(1-adamantylmethyl)-1-(difluoromethyl)pyrazole-3-carboxamide
CID 4769597
N-[1-(1-adamantyl)ethyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 42892076
4-(1-Adamantyl)-1-[3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one
CID 159718838
N-[2-(5-methylpyrazol-1-yl)ethyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide
CID 177969689
1-(trifluoromethyl)-N-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]cyclopentane-1-carboxamide
CID 177969702

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]adamantane-1-carboxamide (CID 90588607) is N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]adamantane-1-carboxamide is O=C(NCCn1ccc(C(F)(F)F)n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]adamantane-1-carboxamide?
The InChIKey is FJNWOLVMMVVJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O/c18-17(19,20)14-1-3-23(22-14)4-2-21-15(24)16-8-11-5-12(9-16)7-13(6-11)10-16/h1,3,11-13H,2,4-10H2,(H,21,24).
What are the key properties of N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]adamantane-1-carboxamide?
N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]adamantane-1-carboxamide has a molecular weight of 341.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 90588607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).