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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Related Compounds

[4-(2-Fluorophenyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6467697
1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-(4-fluorophenyl)-3-piperidinamine
CID 24790221
N-(4-fluorophenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinamine
CID 24819297
2-(4-Bromo-5-methylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 4777062
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
CID 5309752
2-(1-isobutyl-3-oxo-2-piperazinyl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide
CID 16187839
N-ethyl-2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
CID 16191808
2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide
CID 16192341
1-(2-fluorophenyl)-4-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}piperazine
CID 24791424
1-(4-fluorophenyl)-4-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}piperazine
CID 24791750
1-{1-[3-(1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 24817364
N-[1-(4-isobutylbenzyl)-3-piperidinyl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide
CID 24818965

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).