N-(2-bicyclo[3.3.1]non-7-enyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C18H24F3N3O — CID 70879641

IUPACN-(2-bicyclo[3.3.1]non-7-enyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)(C)n1ncc(C(=O)NC2CCC3CC=CC2C3)c1C(F)(F)F
InChIInChI=1S/C18H24F3N3O/c1-17(2,3)24-15(18(19,20)21)13(10-22-24)16(25)23-14-8-7-11-5-4-6-12(14)9-11/h4,6,10-12,14H,5,7-9H2,1-3H3,(H,23,25)
InChIKeyHCCRERXGVPWDRW-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.13
Rot. Bonds2

About N-(2-bicyclo[3.3.1]non-7-enyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(2-bicyclo[3.3.1]non-7-enyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 70879641) has the molecular formula C18H24F3N3O and a molecular weight of 355.40 g/mol. Its IUPAC name is N-(2-bicyclo[3.3.1]non-7-enyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bicyclo[3.3.1]non-7-enyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID70879641
Molecular FormulaC18H24F3N3O
Molecular Weight355.40 g/mol
Exact Mass355.19
IUPAC NameN-(2-bicyclo[3.3.1]non-7-enyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)(C)n1ncc(C(=O)NC2CCC3CC=CC2C3)c1C(F)(F)F
InChIInChI=1S/C18H24F3N3O/c1-17(2,3)24-15(18(19,20)21)13(10-22-24)16(25)23-14-8-7-11-5-4-6-12(14)9-11/h4,6,10-12,14H,5,7-9H2,1-3H3,(H,23,25)
InChIKeyHCCRERXGVPWDRW-UHFFFAOYSA-N
XLogP4.13
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 58972818
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1-tert-butyl-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 52518070
1-tert-butyl-N-(2-methyl-1,3-thiazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 138992268
1-tert-butyl-N-(4-ethyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 154739666
N-cyclooctyl-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 156577123
2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 119165926
N-[2-(aminomethyl)cyclopentyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide;hydrochloride
CID 119600722
3-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119233151
1-tert-butyl-N-[(1S,4S)-1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl]-5-pyrazol-1-ylpyrazole-4-carboxamide
CID 71166526
1-tert-butyl-5-methyl-N-(2-methylpiperidin-4-yl)pyrazole-4-carboxamide
CID 120602508
2-[[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119358929

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[3.3.1]non-7-enyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(2-bicyclo[3.3.1]non-7-enyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 70879641) is N-(2-bicyclo[3.3.1]non-7-enyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-bicyclo[3.3.1]non-7-enyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(2-bicyclo[3.3.1]non-7-enyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)(C)n1ncc(C(=O)NC2CCC3CC=CC2C3)c1C(F)(F)F.
What is the InChIKey of N-(2-bicyclo[3.3.1]non-7-enyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is HCCRERXGVPWDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O/c1-17(2,3)24-15(18(19,20)21)13(10-22-24)16(25)23-14-8-7-11-5-4-6-12(14)9-11/h4,6,10-12,14H,5,7-9H2,1-3H3,(H,23,25).
What are the key properties of N-(2-bicyclo[3.3.1]non-7-enyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(2-bicyclo[3.3.1]non-7-enyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[3.3.1]non-7-enyl)-1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 70879641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).