N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide

C13H16F7N3O — CID 19453987

IUPACN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide
SMILESCCn1nc(C)c(CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1C
InChIInChI=1S/C13H16F7N3O/c1-5-23-8(3)9(7(2)21-23)6-22(4)10(24)11(14,15)12(16,17)13(18,19)20/h5-6H2,1-4H3
InChIKeyLHFQGPSTTRZVPR-UHFFFAOYSA-N
MW363.28 g/mol
LogP3.31
Rot. Bonds5

About N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide

N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide (PubChem CID 19453987) has the molecular formula C13H16F7N3O and a molecular weight of 363.28 g/mol. Its IUPAC name is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide.

Molecular Properties

Compound NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide
PubChem CID19453987
Molecular FormulaC13H16F7N3O
Molecular Weight363.28 g/mol
Exact Mass363.12
IUPAC NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide
SMILESCCn1nc(C)c(CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1C
InChIInChI=1S/C13H16F7N3O/c1-5-23-8(3)9(7(2)21-23)6-22(4)10(24)11(14,15)12(16,17)13(18,19)20/h5-6H2,1-4H3
InChIKeyLHFQGPSTTRZVPR-UHFFFAOYSA-N
XLogP3.31
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dibromo-N,1-dimethyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanecarboxamide
CID 4070351
N,N-diethyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 135065447
Pyrrolidin-1-yl-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 23094799
N,N,5-trimethyl-1-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 45502071
N,N-diethyl-5-methyl-1-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 45502087
5-methyl-1-(1-methylpiperidin-3-yl)-N,N-dipropyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 45502088
N-butyl-N,5-dimethyl-1-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 45502089
N-butyl-N-ethyl-5-methyl-1-(1-methylpiperidin-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 45502092
N,N-diethyl-5-methyl-1-(1-propan-2-ylpiperidin-3-yl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 45502129
N,N-diethyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 45862482
N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclopropanecarboxamide
CID 47452820
N-isobutyl-1-isopropyl-5-methyl-3-(trifluoromethyl
CID 49670283

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide?
The IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide (CID 19453987) is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide.
What is the SMILES notation for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide?
The canonical SMILES for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide is CCn1nc(C)c(CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1C.
What is the InChIKey of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide?
The InChIKey is LHFQGPSTTRZVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F7N3O/c1-5-23-8(3)9(7(2)21-23)6-22(4)10(24)11(14,15)12(16,17)13(18,19)20/h5-6H2,1-4H3.
What are the key properties of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide?
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide has a molecular weight of 363.28 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide is sourced from PubChem (CID 19453987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).