2-[3-[4-(difluoromethoxy)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C26H24F2N6O2 — CID 71565465

IUPAC2-[3-[4-(difluoromethoxy)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cn1nc(-c2ccc(OC(F)F)cc2)cc1-c1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C26H24F2N6O2/c27-25(28)36-21-9-7-19(8-10-21)22-17-23(20-5-2-1-3-6-20)34(31-22)18-24(35)32-13-15-33(16-14-32)26-29-11-4-12-30-26/h1-12,17,25H,13-16,18H2
InChIKeyPJQLXSVQOJQURF-UHFFFAOYSA-N
MW490.51 g/mol
LogP3.96
Rot. Bonds7

About 2-[3-[4-(difluoromethoxy)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[3-[4-(difluoromethoxy)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 71565465) has the molecular formula C26H24F2N6O2 and a molecular weight of 490.51 g/mol. Its IUPAC name is 2-[3-[4-(difluoromethoxy)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[4-(difluoromethoxy)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID71565465
Molecular FormulaC26H24F2N6O2
Molecular Weight490.51 g/mol
Exact Mass490.19
IUPAC Name2-[3-[4-(difluoromethoxy)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cn1nc(-c2ccc(OC(F)F)cc2)cc1-c1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C26H24F2N6O2/c27-25(28)36-21-9-7-19(8-10-21)22-17-23(20-5-2-1-3-6-20)34(31-22)18-24(35)32-13-15-33(16-14-32)26-29-11-4-12-30-26/h1-12,17,25H,13-16,18H2
InChIKeyPJQLXSVQOJQURF-UHFFFAOYSA-N
XLogP3.96
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(difluoromethoxy)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-[4-(difluoromethoxy)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 71565465) is 2-[3-[4-(difluoromethoxy)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[4-(difluoromethoxy)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-[4-(difluoromethoxy)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(Cn1nc(-c2ccc(OC(F)F)cc2)cc1-c1ccccc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[3-[4-(difluoromethoxy)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is PJQLXSVQOJQURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O2/c27-25(28)36-21-9-7-19(8-10-21)22-17-23(20-5-2-1-3-6-20)34(31-22)18-24(35)32-13-15-33(16-14-32)26-29-11-4-12-30-26/h1-12,17,25H,13-16,18H2.
What are the key properties of 2-[3-[4-(difluoromethoxy)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[3-[4-(difluoromethoxy)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 490.51 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(difluoromethoxy)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 71565465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).