1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone

C22H24F2N4O — CID 93226986

IUPAC1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccccc2F)CC1
InChIInChI=1S/C22H24F2N4O/c1-26-10-12-27(13-11-26)15-22(29)28-21(18-4-2-3-5-19(18)24)14-20(25-28)16-6-8-17(23)9-7-16/h2-9,21H,10-15H2,1H3/t21-/m1/s1
InChIKeyCUAWUESTWHDQJR-OAQYLSRUSA-N
MW398.46 g/mol
LogP2.89
Rot. Bonds4

About 1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone

1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 93226986) has the molecular formula C22H24F2N4O and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID93226986
Molecular FormulaC22H24F2N4O
Molecular Weight398.46 g/mol
Exact Mass398.19
IUPAC Name1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccccc2F)CC1
InChIInChI=1S/C22H24F2N4O/c1-26-10-12-27(13-11-26)15-22(29)28-21(18-4-2-3-5-19(18)24)14-20(25-28)16-6-8-17(23)9-7-16/h2-9,21H,10-15H2,1H3/t21-/m1/s1
InChIKeyCUAWUESTWHDQJR-OAQYLSRUSA-N
XLogP2.89
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 46031238
1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93229943
1-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 42845213
1-[5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 42845242
1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 98632075
1-[5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 46154154
1-[(3R)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93229431
ethyl 4-[2-[(3S)-5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 93227983
1-[(3R)-5-(3,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 93226992
1-[5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 42844621
1-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46029935
1-[(3R)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93226812

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone (CID 93226986) is 1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone is CN1CCN(CC(=O)N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccccc2F)CC1.
What is the InChIKey of 1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is CUAWUESTWHDQJR-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H24F2N4O/c1-26-10-12-27(13-11-26)15-22(29)28-21(18-4-2-3-5-19(18)24)14-20(25-28)16-6-8-17(23)9-7-16/h2-9,21H,10-15H2,1H3/t21-/m1/s1.
What are the key properties of 1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone?
1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 398.46 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 93226986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).