N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide

C10H9BrF7N3O — CID 19323090

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCCn1ncc(Br)c1CNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9BrF7N3O/c1-2-21-6(5(11)3-20-21)4-19-7(22)8(12,13)9(14,15)10(16,17)18/h3H,2,4H2,1H3,(H,19,22)
InChIKeyFCVIMYYIDOLQDT-UHFFFAOYSA-N
MW400.09 g/mol
LogP3.11
Rot. Bonds5

About N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 19323090) has the molecular formula C10H9BrF7N3O and a molecular weight of 400.09 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID19323090
Molecular FormulaC10H9BrF7N3O
Molecular Weight400.09 g/mol
Exact Mass398.98
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCCn1ncc(Br)c1CNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9BrF7N3O/c1-2-21-6(5(11)3-20-21)4-19-7(22)8(12,13)9(14,15)10(16,17)18/h3H,2,4H2,1H3,(H,19,22)
InChIKeyFCVIMYYIDOLQDT-UHFFFAOYSA-N
XLogP3.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.09
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19328827
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-chlorobenzamide
CID 19322995
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455980
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19323105
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-phenylbenzamide
CID 19323151
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281732
4-bromo-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1,3-dimethylpyrazole-5-carboxamide
CID 19480556
2-[4-[(4-bromo-1-ethylpyrazol-5-yl)methylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19500739
2-(benzotriazol-1-yl)-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]acetamide
CID 19323056
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 19323161
4-bromo-1,5-diethylpyrazole
CID 66959053
1-(4-bromo-1-ethylpyrazol-5-yl)hexan-3-one
CID 114663551

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 19323090) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide is CCn1ncc(Br)c1CNC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is FCVIMYYIDOLQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF7N3O/c1-2-21-6(5(11)3-20-21)4-19-7(22)8(12,13)9(14,15)10(16,17)18/h3H,2,4H2,1H3,(H,19,22).
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 400.09 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 19323090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).