1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyrazol-1-ylethanone

C16H18F2N4O — CID 24790849

IUPAC1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCCC(Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H18F2N4O/c17-14-5-4-12(9-15(14)18)20-13-3-1-7-21(10-13)16(23)11-22-8-2-6-19-22/h2,4-6,8-9,13,20H,1,3,7,10-11H2
InChIKeyNGURGWSGLCJUBA-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.26
Rot. Bonds4

About 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyrazol-1-ylethanone

1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyrazol-1-ylethanone (PubChem CID 24790849) has the molecular formula C16H18F2N4O and a molecular weight of 320.34 g/mol. Its IUPAC name is 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyrazol-1-ylethanone
PubChem CID24790849
Molecular FormulaC16H18F2N4O
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCCC(Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H18F2N4O/c17-14-5-4-12(9-15(14)18)20-13-3-1-7-21(10-13)16(23)11-22-8-2-6-19-22/h2,4-6,8-9,13,20H,1,3,7,10-11H2
InChIKeyNGURGWSGLCJUBA-UHFFFAOYSA-N
XLogP2.26
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyrazol-1-ylethanone (CID 24790849) is 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyrazol-1-ylethanone is O=C(Cn1cccn1)N1CCCC(Nc2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyrazol-1-ylethanone?
The InChIKey is NGURGWSGLCJUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O/c17-14-5-4-12(9-15(14)18)20-13-3-1-7-21(10-13)16(23)11-22-8-2-6-19-22/h2,4-6,8-9,13,20H,1,3,7,10-11H2.
What are the key properties of 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyrazol-1-ylethanone?
1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyrazol-1-ylethanone has a molecular weight of 320.34 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-difluoroanilino)piperidin-1-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 24790849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).