1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone;propanedioic acid

C20H24F2N4O6 — CID 126649692

IUPAC1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone;propanedioic acid
SMILESCC(=O)N1CCN(COCc2ccn(-c3ccc(F)c(F)c3)n2)CC1.O=C(O)CC(=O)O
InChIInChI=1S/C17H20F2N4O2.C3H4O4/c1-13(24)22-8-6-21(7-9-22)12-25-11-14-4-5-23(20-14)15-2-3-16(18)17(19)10-15;4-2(5)1-3(6)7/h2-5,10H,6-9,11-12H2,1H3;1H2,(H,4,5)(H,6,7)
InChIKeyKEICYLIFIXKRHL-UHFFFAOYSA-N
MW454.43 g/mol
LogP1.33
Rot. Bonds7

About 1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone;propanedioic acid

1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone;propanedioic acid (PubChem CID 126649692) has the molecular formula C20H24F2N4O6 and a molecular weight of 454.43 g/mol. Its IUPAC name is 1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone;propanedioic acid.

Molecular Properties

Compound Name1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone;propanedioic acid
PubChem CID126649692
Molecular FormulaC20H24F2N4O6
Molecular Weight454.43 g/mol
Exact Mass454.17
IUPAC Name1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone;propanedioic acid
SMILESCC(=O)N1CCN(COCc2ccn(-c3ccc(F)c(F)c3)n2)CC1.O=C(O)CC(=O)O
InChIInChI=1S/C17H20F2N4O2.C3H4O4/c1-13(24)22-8-6-21(7-9-22)12-25-11-14-4-5-23(20-14)15-2-3-16(18)17(19)10-15;4-2(5)1-3(6)7/h2-5,10H,6-9,11-12H2,1H3;1H2,(H,4,5)(H,6,7)
InChIKeyKEICYLIFIXKRHL-UHFFFAOYSA-N
XLogP1.33
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone
CID 126649656
1-[4-[2-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone;ethane
CID 142375217
1-[4-[2-[[1-(3,4-difluorophenyl)-5-methylpyrazol-3-yl]methoxy]ethyl]piperazin-1-yl]ethanone
CID 54673647
3-[1-(3,4-difluorophenyl)pyrazol-3-yl]propanoic acid
CID 116818186
1-(3,4-difluorophenyl)-4-oxopyridazine-3-carboxylic acid
CID 51042763
2-[2-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxy]ethyl]morpholine
CID 150930159
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858208
5-acetyl-1-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 82588865
2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]acetic acid
CID 142405531
N-[(E)-3-cyclopropyl-1-(methylamino)prop-1-enyl]-2-[1-(3,4-difluorophenyl)pyrazol-3-yl]acetamide
CID 177025891
4-[[1-(4-chlorophenyl)pyrazol-3-yl]methyl]-1,4-diazepane-1-carboxamide
CID 126777266
3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid
CID 82488130

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone;propanedioic acid?
The IUPAC name of 1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone;propanedioic acid (CID 126649692) is 1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone;propanedioic acid.
What is the SMILES notation for 1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone;propanedioic acid?
The canonical SMILES for 1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone;propanedioic acid is CC(=O)N1CCN(COCc2ccn(-c3ccc(F)c(F)c3)n2)CC1.O=C(O)CC(=O)O.
What is the InChIKey of 1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone;propanedioic acid?
The InChIKey is KEICYLIFIXKRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O2.C3H4O4/c1-13(24)22-8-6-21(7-9-22)12-25-11-14-4-5-23(20-14)15-2-3-16(18)17(19)10-15;4-2(5)1-3(6)7/h2-5,10H,6-9,11-12H2,1H3;1H2,(H,4,5)(H,6,7).
What are the key properties of 1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone;propanedioic acid?
1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone;propanedioic acid has a molecular weight of 454.43 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(3,4-difluorophenyl)pyrazol-3-yl]methoxymethyl]piperazin-1-yl]ethanone;propanedioic acid is sourced from PubChem (CID 126649692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).