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

C26H24F2N6O — CID 71571966

IUPAC2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cn1nc(-c2ccc(C(F)F)cc2)cc1-c1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C26H24F2N6O/c27-25(28)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
InChIKeyAMPUVHBOMUJPEL-UHFFFAOYSA-N
MW474.52 g/mol
LogP4.29
Rot. Bonds6

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

2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 71571966) has the molecular formula C26H24F2N6O and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID71571966
Molecular FormulaC26H24F2N6O
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cn1nc(-c2ccc(C(F)F)cc2)cc1-c1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C26H24F2N6O/c27-25(28)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
InChIKeyAMPUVHBOMUJPEL-UHFFFAOYSA-N
XLogP4.29
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3,4-dimethylphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71571959
2-[3-(5-fluoro-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 71572984
6-(4-fluorophenyl)-2-[2-oxo-2-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 90516792
4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid
CID 16611070
11-(6-imino-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one
CID 10874781
2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 51216012
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one
CID 121050134
11-(6-imino-5-methyl-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one
CID 59097934
2-(2-oxo-2-pyrrolidin-1-ylethyl)-6-phenylpyridazin-3-one
CID 7659647
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
2-[2-(azepan-1-yl)-2-oxoethyl]-6-phenylpyridazin-3-one
CID 7659649
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-phenylacetamide
CID 9243504

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 71571966) is 2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(Cn1nc(-c2ccc(C(F)F)cc2)cc1-c1ccccc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is AMPUVHBOMUJPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O/c27-25(28)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-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 474.52 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 71571966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).