2,2,3,3,4,4,4-heptafluoro-N-[1-(oxan-4-yl)pyrazol-4-yl]butanamide

C12H12F7N3O2 — CID 90597762

IUPAC2,2,3,3,4,4,4-heptafluoro-N-[1-(oxan-4-yl)pyrazol-4-yl]butanamide
SMILESO=C(Nc1cnn(C2CCOCC2)c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F7N3O2/c13-10(14,11(15,16)12(17,18)19)9(23)21-7-5-20-22(6-7)8-1-3-24-4-2-8/h5-6,8H,1-4H2,(H,21,23)
InChIKeyRNOWDBCJMBLIML-UHFFFAOYSA-N
MW363.23 g/mol
LogP3.01
Rot. Bonds4

About 2,2,3,3,4,4,4-heptafluoro-N-[1-(oxan-4-yl)pyrazol-4-yl]butanamide

2,2,3,3,4,4,4-heptafluoro-N-[1-(oxan-4-yl)pyrazol-4-yl]butanamide (PubChem CID 90597762) has the molecular formula C12H12F7N3O2 and a molecular weight of 363.23 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-[1-(oxan-4-yl)pyrazol-4-yl]butanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-[1-(oxan-4-yl)pyrazol-4-yl]butanamide
PubChem CID90597762
Molecular FormulaC12H12F7N3O2
Molecular Weight363.23 g/mol
Exact Mass363.08
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-[1-(oxan-4-yl)pyrazol-4-yl]butanamide
SMILESO=C(Nc1cnn(C2CCOCC2)c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F7N3O2/c13-10(14,11(15,16)12(17,18)19)9(23)21-7-5-20-22(6-7)8-1-3-24-4-2-8/h5-6,8H,1-4H2,(H,21,23)
InChIKeyRNOWDBCJMBLIML-UHFFFAOYSA-N
XLogP3.01
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-(oxan-4-yl)-1H-pyrazol-4-amine
CID 43608643
1-(oxan-4-yl)-1H-pyrazol-4-amine hydrochloride
CID 90281334
4,4,4-trifluoro-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)butanamide
CID 71810259
N-(1-methylpyrazol-4-yl)-3-(oxan-4-yloxy)propanamide
CID 136513566
1-(Tetrahydro-2H-pyran-4-YL)-1H-pyrazol-4-amine
CID 51063703
N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide
CID 60323983
1-(2,2-difluoroethyl)-N-(oxan-4-yl)pyrazol-4-amine
CID 115777614
N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-amine
CID 151933544
1-(difluoromethyl)-N-(oxan-4-yl)pyrazol-4-amine;2,2,2-trifluoroacetic acid
CID 155225178
1-(difluoromethyl)-N-(oxan-4-yl)pyrazol-4-amine
CID 155225179
N-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)pyrazol-4-amine;2,2,2-trifluoroacetic acid
CID 155225320
1-methyl-N-[(2S,4S)-2-methyloxan-4-yl]pyrazol-4-amine;2,2,2-trifluoroacetic acid
CID 155225349

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[1-(oxan-4-yl)pyrazol-4-yl]butanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[1-(oxan-4-yl)pyrazol-4-yl]butanamide (CID 90597762) is 2,2,3,3,4,4,4-heptafluoro-N-[1-(oxan-4-yl)pyrazol-4-yl]butanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-[1-(oxan-4-yl)pyrazol-4-yl]butanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-[1-(oxan-4-yl)pyrazol-4-yl]butanamide is O=C(Nc1cnn(C2CCOCC2)c1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-[1-(oxan-4-yl)pyrazol-4-yl]butanamide?
The InChIKey is RNOWDBCJMBLIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F7N3O2/c13-10(14,11(15,16)12(17,18)19)9(23)21-7-5-20-22(6-7)8-1-3-24-4-2-8/h5-6,8H,1-4H2,(H,21,23).
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-[1-(oxan-4-yl)pyrazol-4-yl]butanamide?
2,2,3,3,4,4,4-heptafluoro-N-[1-(oxan-4-yl)pyrazol-4-yl]butanamide has a molecular weight of 363.23 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-N-[1-(oxan-4-yl)pyrazol-4-yl]butanamide is sourced from PubChem (CID 90597762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).