2,2,3,3,4,4,4-heptafluoro-N-[3-(4-methylpyrazol-1-yl)propyl]butanamide

C11H12F7N3O — CID 19328081

IUPAC2,2,3,3,4,4,4-heptafluoro-N-[3-(4-methylpyrazol-1-yl)propyl]butanamide
SMILESCc1cnn(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H12F7N3O/c1-7-5-20-21(6-7)4-2-3-19-8(22)9(12,13)10(14,15)11(16,17)18/h5-6H,2-4H2,1H3,(H,19,22)
InChIKeyDNOTZJPVKJVNKY-UHFFFAOYSA-N
MW335.22 g/mol
LogP2.53
Rot. Bonds6

About 2,2,3,3,4,4,4-heptafluoro-N-[3-(4-methylpyrazol-1-yl)propyl]butanamide

2,2,3,3,4,4,4-heptafluoro-N-[3-(4-methylpyrazol-1-yl)propyl]butanamide (PubChem CID 19328081) has the molecular formula C11H12F7N3O and a molecular weight of 335.22 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-[3-(4-methylpyrazol-1-yl)propyl]butanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-[3-(4-methylpyrazol-1-yl)propyl]butanamide
PubChem CID19328081
Molecular FormulaC11H12F7N3O
Molecular Weight335.22 g/mol
Exact Mass335.09
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-[3-(4-methylpyrazol-1-yl)propyl]butanamide
SMILESCc1cnn(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H12F7N3O/c1-7-5-20-21(6-7)4-2-3-19-8(22)9(12,13)10(14,15)11(16,17)18/h5-6H,2-4H2,1H3,(H,19,22)
InChIKeyDNOTZJPVKJVNKY-UHFFFAOYSA-N
XLogP2.53
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]butanamide
CID 19290567
N-[(1-ethylpyrazol-4-yl)methyl]-3-methylbutanamide
CID 35276265
N-[(1-ethylpyrazol-4-yl)methyl]-2-methylpropanamide
CID 39891826
5-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-1,5-diazacycloundecan-2-one
CID 110201428
3-[1-(4-methylpyrazol-1-yl)propan-2-ylamino]-N-propan-2-ylpropanamide
CID 53595702
2-[2-(4-Methylpyrazol-1-yl)ethylamino]butanamide
CID 53618326
3-[2-(4-Methylpyrazol-1-yl)ethylamino]butanamide
CID 71924626
3-[2-(4-methylpyrazol-1-yl)ethylamino]-N-propan-2-ylpropanamide
CID 72142047
(2S)-2-[2-(4-methylpyrazol-1-yl)ethylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 95329675
2,2,3,3,3-Pentafluoro-1-(4-methyl-1H-pyrazol-1-yl)propan-1-one
CID 91704496
2,2,3,3,4,4,4-Heptafluoro-1-(4-methyl-1H-pyrazol-1-yl)butan-1-one
CID 91704498
2,2,2-Trifluoro-1-(4-methyl-1H-pyrazol-1-yl)ethanone
CID 91727167

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[3-(4-methylpyrazol-1-yl)propyl]butanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[3-(4-methylpyrazol-1-yl)propyl]butanamide (CID 19328081) is 2,2,3,3,4,4,4-heptafluoro-N-[3-(4-methylpyrazol-1-yl)propyl]butanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-[3-(4-methylpyrazol-1-yl)propyl]butanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-[3-(4-methylpyrazol-1-yl)propyl]butanamide is Cc1cnn(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-[3-(4-methylpyrazol-1-yl)propyl]butanamide?
The InChIKey is DNOTZJPVKJVNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F7N3O/c1-7-5-20-21(6-7)4-2-3-19-8(22)9(12,13)10(14,15)11(16,17)18/h5-6H,2-4H2,1H3,(H,19,22).
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-[3-(4-methylpyrazol-1-yl)propyl]butanamide?
2,2,3,3,4,4,4-heptafluoro-N-[3-(4-methylpyrazol-1-yl)propyl]butanamide has a molecular weight of 335.22 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-N-[3-(4-methylpyrazol-1-yl)propyl]butanamide is sourced from PubChem (CID 19328081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).