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

C24H29FN4O — CID 93230131

IUPAC2-(4-ethylpiperazin-1-yl)-1-[(3S)-5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCN1CCN(CC(=O)N2N=C(c3cccc(F)c3)C[C@H]2c2ccccc2C)CC1
InChIInChI=1S/C24H29FN4O/c1-3-27-11-13-28(14-12-27)17-24(30)29-23(21-10-5-4-7-18(21)2)16-22(26-29)19-8-6-9-20(25)15-19/h4-10,15,23H,3,11-14,16-17H2,1-2H3/t23-/m0/s1
InChIKeyVVTJFMPDVHTMLS-QHCPKHFHSA-N
MW408.52 g/mol
LogP3.45
Rot. Bonds5

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

2-(4-ethylpiperazin-1-yl)-1-[(3S)-5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93230131) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-1-[(3S)-5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-1-[(3S)-5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID93230131
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name2-(4-ethylpiperazin-1-yl)-1-[(3S)-5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCN1CCN(CC(=O)N2N=C(c3cccc(F)c3)C[C@H]2c2ccccc2C)CC1
InChIInChI=1S/C24H29FN4O/c1-3-27-11-13-28(14-12-27)17-24(30)29-23(21-10-5-4-7-18(21)2)16-22(26-29)19-8-6-9-20(25)15-19/h4-10,15,23H,3,11-14,16-17H2,1-2H3/t23-/m0/s1
InChIKeyVVTJFMPDVHTMLS-QHCPKHFHSA-N
XLogP3.45
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-1-[(3S)-5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-1-[(3S)-5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 93230131) is 2-(4-ethylpiperazin-1-yl)-1-[(3S)-5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-1-[(3S)-5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-1-[(3S)-5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is CCN1CCN(CC(=O)N2N=C(c3cccc(F)c3)C[C@H]2c2ccccc2C)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-1-[(3S)-5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is VVTJFMPDVHTMLS-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H29FN4O/c1-3-27-11-13-28(14-12-27)17-24(30)29-23(21-10-5-4-7-18(21)2)16-22(26-29)19-8-6-9-20(25)15-19/h4-10,15,23H,3,11-14,16-17H2,1-2H3/t23-/m0/s1.
What are the key properties of 2-(4-ethylpiperazin-1-yl)-1-[(3S)-5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-ethylpiperazin-1-yl)-1-[(3S)-5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 408.52 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-1-[(3S)-5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93230131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).