N-(1,3-dimethylpyrazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide

C9H8F7N3O — CID 19346140

IUPACN-(1,3-dimethylpyrazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCc1nn(C)cc1NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F7N3O/c1-4-5(3-19(2)18-4)17-6(20)7(10,11)8(12,13)9(14,15)16/h3H,1-2H3,(H,17,20)
InChIKeyWKAUTHGUTIWDLS-UHFFFAOYSA-N
MW307.17 g/mol
LogP2.50
Rot. Bonds3

About N-(1,3-dimethylpyrazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide

N-(1,3-dimethylpyrazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 19346140) has the molecular formula C9H8F7N3O and a molecular weight of 307.17 g/mol. Its IUPAC name is N-(1,3-dimethylpyrazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-(1,3-dimethylpyrazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID19346140
Molecular FormulaC9H8F7N3O
Molecular Weight307.17 g/mol
Exact Mass307.06
IUPAC NameN-(1,3-dimethylpyrazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCc1nn(C)cc1NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F7N3O/c1-4-5(3-19(2)18-4)17-6(20)7(10,11)8(12,13)9(14,15)16/h3H,1-2H3,(H,17,20)
InChIKeyWKAUTHGUTIWDLS-UHFFFAOYSA-N
XLogP2.50
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 52.50
H-Bond Donors ≤ 51
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-(1,3-dimethylpyrazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-(1,3-dimethylpyrazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide (CID 19346140) is N-(1,3-dimethylpyrazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-(1,3-dimethylpyrazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-(1,3-dimethylpyrazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide is Cc1nn(C)cc1NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-(1,3-dimethylpyrazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is WKAUTHGUTIWDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F7N3O/c1-4-5(3-19(2)18-4)17-6(20)7(10,11)8(12,13)9(14,15)16/h3H,1-2H3,(H,17,20).
What are the key properties of N-(1,3-dimethylpyrazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide?
N-(1,3-dimethylpyrazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 307.17 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethylpyrazol-4-yl)-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 19346140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).