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

C16H20F3N3O — CID 25013542

IUPACN-(2-adamantyl)-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1C(F)(F)F
InChIInChI=1S/C16H20F3N3O/c1-22-14(16(17,18)19)12(7-20-22)15(23)21-13-10-3-8-2-9(5-10)6-11(13)4-8/h7-11,13H,2-6H2,1H3,(H,21,23)
InChIKeyZRBZITBEXRKYHA-UHFFFAOYSA-N
MW327.35 g/mol
LogP2.99
Rot. Bonds2

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

N-(2-adamantyl)-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 25013542) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is N-(2-adamantyl)-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID25013542
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC NameN-(2-adamantyl)-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1C(F)(F)F
InChIInChI=1S/C16H20F3N3O/c1-22-14(16(17,18)19)12(7-20-22)15(23)21-13-10-3-8-2-9(5-10)6-11(13)4-8/h7-11,13H,2-6H2,1H3,(H,21,23)
InChIKeyZRBZITBEXRKYHA-UHFFFAOYSA-N
XLogP2.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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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Related Compounds

N-(2-adamantyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 844723
N-(1-adamantyl)-N,1,3-trimethyl-1H-pyrazole-4-carboxamide
CID 4124487
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-5-methylpyrazole-4-carboxamide
CID 4248185
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 53508443
N-(4-cyclohexylbutan-2-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 16042178
N-[(1S,3S)-5-hydroxy-2-adamantyl]-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 25012564
1-tert-butyl-N-[(1S,3S)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 25013376
1-tert-butyl-N-[(1R,3S)-5-hydroxy-2-adamantyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 25013377
1-tert-butyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid adamantan-2-ylamide
CID 25013544
5-chloro-1-methyl-3-trifluoromethyl-1H-pyrazole-4-carboxylic acid adamantan-2-ylamide
CID 25013546
1-cyclopropyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid adamantan-2-ylamide
CID 25013548
1-cyclopropyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid (5-hydroxy-adamantan-2-yl)-amide
CID 25013857

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(2-adamantyl)-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 25013542) is N-(2-adamantyl)-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(2-adamantyl)-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide is Cn1ncc(C(=O)NC2C3CC4CC(C3)CC2C4)c1C(F)(F)F.
What is the InChIKey of N-(2-adamantyl)-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ZRBZITBEXRKYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O/c1-22-14(16(17,18)19)12(7-20-22)15(23)21-13-10-3-8-2-9(5-10)6-11(13)4-8/h7-11,13H,2-6H2,1H3,(H,21,23).
What are the key properties of N-(2-adamantyl)-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(2-adamantyl)-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 327.35 g/mol, XLogP of 2.99, 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-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 25013542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).