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

C11H12F7N3O — CID 19456413

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide
SMILESCc1c(CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F)cnn1C
InChIInChI=1S/C11H12F7N3O/c1-6-7(4-19-21(6)3)5-20(2)8(22)9(12,13)10(14,15)11(16,17)18/h4H,5H2,1-3H3
InChIKeyHIZVUWUXIQRVPX-UHFFFAOYSA-N
MW335.22 g/mol
LogP2.52
Rot. Bonds4

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

N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide (PubChem CID 19456413) has the molecular formula C11H12F7N3O and a molecular weight of 335.22 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide
PubChem CID19456413
Molecular FormulaC11H12F7N3O
Molecular Weight335.22 g/mol
Exact Mass335.09
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide
SMILESCc1c(CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F)cnn1C
InChIInChI=1S/C11H12F7N3O/c1-6-7(4-19-21(6)3)5-20(2)8(22)9(12,13)10(14,15)11(16,17)18/h4H,5H2,1-3H3
InChIKeyHIZVUWUXIQRVPX-UHFFFAOYSA-N
XLogP2.52
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide (CID 19456413) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide is Cc1c(CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F)cnn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide?
The InChIKey is HIZVUWUXIQRVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F7N3O/c1-6-7(4-19-21(6)3)5-20(2)8(22)9(12,13)10(14,15)11(16,17)18/h4H,5H2,1-3H3.
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide has a molecular weight of 335.22 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide is sourced from PubChem (CID 19456413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).