1-[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-4H-pyrazol-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one

C24H28F2N4O2 — CID 11495935

IUPAC1-[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-4H-pyrazol-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one
SMILESCC(C(=O)N1N=C(c2cc(F)ccc2F)CC1(CO)c1ccccc1)N1CCN(C)CC1
InChIInChI=1S/C24H28F2N4O2/c1-17(29-12-10-28(2)11-13-29)23(32)30-24(16-31,18-6-4-3-5-7-18)15-22(27-30)20-14-19(25)8-9-21(20)26/h3-9,14,17,31H,10-13,15-16H2,1-2H3
InChIKeyWXHRWEHMGYSDQJ-UHFFFAOYSA-N
MW442.51 g/mol
LogP2.42
Rot. Bonds5

About 1-[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-4H-pyrazol-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one

1-[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-4H-pyrazol-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 11495935) has the molecular formula C24H28F2N4O2 and a molecular weight of 442.51 g/mol. Its IUPAC name is 1-[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-4H-pyrazol-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-4H-pyrazol-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID11495935
Molecular FormulaC24H28F2N4O2
Molecular Weight442.51 g/mol
Exact Mass442.22
IUPAC Name1-[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-4H-pyrazol-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one
SMILESCC(C(=O)N1N=C(c2cc(F)ccc2F)CC1(CO)c1ccccc1)N1CCN(C)CC1
InChIInChI=1S/C24H28F2N4O2/c1-17(29-12-10-28(2)11-13-29)23(32)30-24(16-31,18-6-4-3-5-7-18)15-22(27-30)20-14-19(25)8-9-21(20)26/h3-9,14,17,31H,10-13,15-16H2,1-2H3
InChIKeyWXHRWEHMGYSDQJ-UHFFFAOYSA-N
XLogP2.42
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-4H-pyrazol-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 1-[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-4H-pyrazol-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one (CID 11495935) is 1-[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-4H-pyrazol-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 1-[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-4H-pyrazol-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 1-[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-4H-pyrazol-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one is CC(C(=O)N1N=C(c2cc(F)ccc2F)CC1(CO)c1ccccc1)N1CCN(C)CC1.
What is the InChIKey of 1-[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-4H-pyrazol-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is WXHRWEHMGYSDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O2/c1-17(29-12-10-28(2)11-13-29)23(32)30-24(16-31,18-6-4-3-5-7-18)15-22(27-30)20-14-19(25)8-9-21(20)26/h3-9,14,17,31H,10-13,15-16H2,1-2H3.
What are the key properties of 1-[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-4H-pyrazol-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one?
1-[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-4H-pyrazol-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 442.51 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-difluorophenyl)-5-(hydroxymethyl)-5-phenyl-4H-pyrazol-1-yl]-2-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 11495935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).