N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C15H19BrF3N3O — CID 98335865

IUPACN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1c(Br)c(C(F)(F)F)nn1C)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C15H19BrF3N3O/c1-7(10-6-8-3-4-9(10)5-8)20-14(23)12-11(16)13(15(17,18)19)21-22(12)2/h7-10H,3-6H2,1-2H3,(H,20,23)/t7-,8-,9-,10-/m0/s1
InChIKeyKHLWMNDVTGHUOK-XKNYDFJKSA-N
MW394.24 g/mol
LogP3.76
Rot. Bonds3

About N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 98335865) has the molecular formula C15H19BrF3N3O and a molecular weight of 394.24 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID98335865
Molecular FormulaC15H19BrF3N3O
Molecular Weight394.24 g/mol
Exact Mass393.07
IUPAC NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1c(Br)c(C(F)(F)F)nn1C)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C15H19BrF3N3O/c1-7(10-6-8-3-4-9(10)5-8)20-14(23)12-11(16)13(15(17,18)19)21-22(12)2/h7-10H,3-6H2,1-2H3,(H,20,23)/t7-,8-,9-,10-/m0/s1
InChIKeyKHLWMNDVTGHUOK-XKNYDFJKSA-N
XLogP3.76
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 98220260
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1,5-dimethylpyrazole-3-carboxamide
CID 98219958
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 98332874
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 98272047
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 98331341
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-bromo-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464037
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 98224158
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chloro-1-methylpyrazole-5-carboxamide
CID 98271656
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-N'-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2,3,3-tetrafluorobutanediamide
CID 98271573
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-N'-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,2,3,3-tetrafluorobutanediamide
CID 98337286
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide
CID 19525490
5-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole-3,5-dicarboxamide
CID 124825401

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 98335865) is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is C[C@H](NC(=O)c1c(Br)c(C(F)(F)F)nn1C)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is KHLWMNDVTGHUOK-XKNYDFJKSA-N. The full InChI is InChI=1S/C15H19BrF3N3O/c1-7(10-6-8-3-4-9(10)5-8)20-14(23)12-11(16)13(15(17,18)19)21-22(12)2/h7-10H,3-6H2,1-2H3,(H,20,23)/t7-,8-,9-,10-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 394.24 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 98335865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).