2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C25H24FN7O — CID 24889657

IUPAC2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cn1nc(-c2ccncc2)cc1Cc1ccc(F)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C25H24FN7O/c26-21-4-2-19(3-5-21)16-22-17-23(20-6-10-27-11-7-20)30-33(22)18-24(34)31-12-14-32(15-13-31)25-28-8-1-9-29-25/h1-11,17H,12-16,18H2
InChIKeyJQHWJKKLWDXEQI-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.81
Rot. Bonds6

About 2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 24889657) has the molecular formula C25H24FN7O and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID24889657
Molecular FormulaC25H24FN7O
Molecular Weight457.51 g/mol
Exact Mass457.20
IUPAC Name2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cn1nc(-c2ccncc2)cc1Cc1ccc(F)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C25H24FN7O/c26-21-4-2-19(3-5-21)16-22-17-23(20-6-10-27-11-7-20)30-33(22)18-24(34)31-12-14-32(15-13-31)25-28-8-1-9-29-25/h1-11,17H,12-16,18H2
InChIKeyJQHWJKKLWDXEQI-UHFFFAOYSA-N
XLogP2.81
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 24889657) is 2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(Cn1nc(-c2ccncc2)cc1Cc1ccc(F)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is JQHWJKKLWDXEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O/c26-21-4-2-19(3-5-21)16-22-17-23(20-6-10-27-11-7-20)30-33(22)18-24(34)31-12-14-32(15-13-31)25-28-8-1-9-29-25/h1-11,17H,12-16,18H2.
What are the key properties of 2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 457.51 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 24889657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).