1-[4-[3-[(3,4-difluorophenyl)-(1H-pyrazol-5-yl)methoxy]propyl]piperazin-1-yl]ethanone

C19H24F2N4O2 — CID 67991918

IUPAC1-[4-[3-[(3,4-difluorophenyl)-(1H-pyrazol-5-yl)methoxy]propyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCCOC(c2ccc(F)c(F)c2)c2ccn[nH]2)CC1
InChIInChI=1S/C19H24F2N4O2/c1-14(26)25-10-8-24(9-11-25)7-2-12-27-19(18-5-6-22-23-18)15-3-4-16(20)17(21)13-15/h3-6,13,19H,2,7-12H2,1H3,(H,22,23)
InChIKeyPJEXCUUVIHQKHT-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.35
Rot. Bonds7

About 1-[4-[3-[(3,4-difluorophenyl)-(1H-pyrazol-5-yl)methoxy]propyl]piperazin-1-yl]ethanone

1-[4-[3-[(3,4-difluorophenyl)-(1H-pyrazol-5-yl)methoxy]propyl]piperazin-1-yl]ethanone (PubChem CID 67991918) has the molecular formula C19H24F2N4O2 and a molecular weight of 378.42 g/mol. Its IUPAC name is 1-[4-[3-[(3,4-difluorophenyl)-(1H-pyrazol-5-yl)methoxy]propyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[(3,4-difluorophenyl)-(1H-pyrazol-5-yl)methoxy]propyl]piperazin-1-yl]ethanone
PubChem CID67991918
Molecular FormulaC19H24F2N4O2
Molecular Weight378.42 g/mol
Exact Mass378.19
IUPAC Name1-[4-[3-[(3,4-difluorophenyl)-(1H-pyrazol-5-yl)methoxy]propyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCCOC(c2ccc(F)c(F)c2)c2ccn[nH]2)CC1
InChIInChI=1S/C19H24F2N4O2/c1-14(26)25-10-8-24(9-11-25)7-2-12-27-19(18-5-6-22-23-18)15-3-4-16(20)17(21)13-15/h3-6,13,19H,2,7-12H2,1H3,(H,22,23)
InChIKeyPJEXCUUVIHQKHT-UHFFFAOYSA-N
XLogP2.35
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5R)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 73346174
Desmethylsulfonyl-Omarigliptin
CID 24769723
(2R,3S,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 68845950
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-5-methyloxan-3-amine
CID 73051661
(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine
CID 144979077
(2R,3S,5R)-2-(2,4-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 73350799
(2S,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 72193504
2-[[2-[3,5-difluoro-2-(1H-pyrazol-5-ylmethoxy)phenyl]cyclopropyl]amino]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
CID 168277095
1-[4-[2-[4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazin-1-yl]ethanone
CID 9966630
2-[(4-Fluorophenyl)-(2-methylpyrazol-3-yl)methoxy]-1-morpholin-4-ylethanone
CID 45488337
(2R,3R,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 72188903
(2R,3R,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 72188904

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(3,4-difluorophenyl)-(1H-pyrazol-5-yl)methoxy]propyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[(3,4-difluorophenyl)-(1H-pyrazol-5-yl)methoxy]propyl]piperazin-1-yl]ethanone (CID 67991918) is 1-[4-[3-[(3,4-difluorophenyl)-(1H-pyrazol-5-yl)methoxy]propyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[(3,4-difluorophenyl)-(1H-pyrazol-5-yl)methoxy]propyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[(3,4-difluorophenyl)-(1H-pyrazol-5-yl)methoxy]propyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CCCOC(c2ccc(F)c(F)c2)c2ccn[nH]2)CC1.
What is the InChIKey of 1-[4-[3-[(3,4-difluorophenyl)-(1H-pyrazol-5-yl)methoxy]propyl]piperazin-1-yl]ethanone?
The InChIKey is PJEXCUUVIHQKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O2/c1-14(26)25-10-8-24(9-11-25)7-2-12-27-19(18-5-6-22-23-18)15-3-4-16(20)17(21)13-15/h3-6,13,19H,2,7-12H2,1H3,(H,22,23).
What are the key properties of 1-[4-[3-[(3,4-difluorophenyl)-(1H-pyrazol-5-yl)methoxy]propyl]piperazin-1-yl]ethanone?
1-[4-[3-[(3,4-difluorophenyl)-(1H-pyrazol-5-yl)methoxy]propyl]piperazin-1-yl]ethanone has a molecular weight of 378.42 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(3,4-difluorophenyl)-(1H-pyrazol-5-yl)methoxy]propyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 67991918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).