1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone

C29H30F2N4O — CID 46031181

IUPAC1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C2=NN(C(=O)CN3CCN(c4ccccc4F)CC3)C(c3cccc(F)c3)C2)cc1C
InChIInChI=1S/C29H30F2N4O/c1-20-10-11-22(16-21(20)2)26-18-28(23-6-5-7-24(30)17-23)35(32-26)29(36)19-33-12-14-34(15-13-33)27-9-4-3-8-25(27)31/h3-11,16-17,28H,12-15,18-19H2,1-2H3
InChIKeyGLEDHUPZGVRVLC-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.08
Rot. Bonds5

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

1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 46031181) has the molecular formula C29H30F2N4O and a molecular weight of 488.58 g/mol. Its IUPAC name is 1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID46031181
Molecular FormulaC29H30F2N4O
Molecular Weight488.58 g/mol
Exact Mass488.24
IUPAC Name1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C2=NN(C(=O)CN3CCN(c4ccccc4F)CC3)C(c3cccc(F)c3)C2)cc1C
InChIInChI=1S/C29H30F2N4O/c1-20-10-11-22(16-21(20)2)26-18-28(23-6-5-7-24(30)17-23)35(32-26)29(36)19-33-12-14-34(15-13-33)27-9-4-3-8-25(27)31/h3-11,16-17,28H,12-15,18-19H2,1-2H3
InChIKeyGLEDHUPZGVRVLC-UHFFFAOYSA-N
XLogP5.08
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 46031181) is 1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is Cc1ccc(C2=NN(C(=O)CN3CCN(c4ccccc4F)CC3)C(c3cccc(F)c3)C2)cc1C.
What is the InChIKey of 1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is GLEDHUPZGVRVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O/c1-20-10-11-22(16-21(20)2)26-18-28(23-6-5-7-24(30)17-23)35(32-26)29(36)19-33-12-14-34(15-13-33)27-9-4-3-8-25(27)31/h3-11,16-17,28H,12-15,18-19H2,1-2H3.
What are the key properties of 1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 488.58 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46031181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).