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

C23H27FN4O — CID 42845242

IUPAC1-[5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESCc1ccccc1C1CC(c2cccc(F)c2)=NN1C(=O)CN1CCN(C)CC1
InChIInChI=1S/C23H27FN4O/c1-17-6-3-4-9-20(17)22-15-21(18-7-5-8-19(24)14-18)25-28(22)23(29)16-27-12-10-26(2)11-13-27/h3-9,14,22H,10-13,15-16H2,1-2H3
InChIKeyPFRBUHMLIQDYSM-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.06
Rot. Bonds4

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

1-[5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 42845242) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-[5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID42845242
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name1-[5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
SMILESCc1ccccc1C1CC(c2cccc(F)c2)=NN1C(=O)CN1CCN(C)CC1
InChIInChI=1S/C23H27FN4O/c1-17-6-3-4-9-20(17)22-15-21(18-7-5-8-19(24)14-18)25-28(22)23(29)16-27-12-10-26(2)11-13-27/h3-9,14,22H,10-13,15-16H2,1-2H3
InChIKeyPFRBUHMLIQDYSM-UHFFFAOYSA-N
XLogP3.06
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93229431
1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93226986
1-[(3S)-5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 93230147
1-[3-(4-fluorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 46031411
1-[(3R)-5-(3-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93229859
1-[5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 46154154
1-[(3R)-5-(3-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93229459
1-[5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 46031238
ethyl 4-[2-[(3S)-5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 93227983
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-(2,5-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 46031220

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone (CID 42845242) is 1-[5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone is Cc1ccccc1C1CC(c2cccc(F)c2)=NN1C(=O)CN1CCN(C)CC1.
What is the InChIKey of 1-[5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is PFRBUHMLIQDYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-17-6-3-4-9-20(17)22-15-21(18-7-5-8-19(24)14-18)25-28(22)23(29)16-27-12-10-26(2)11-13-27/h3-9,14,22H,10-13,15-16H2,1-2H3.
What are the key properties of 1-[5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone?
1-[5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 394.49 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 42845242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).