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

C25H31FN4O2 — CID 93228572

IUPAC1-[(3S)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
SMILESCCOc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C(=O)CN2CCN(CC)CC2)cc1
InChIInChI=1S/C25H31FN4O2/c1-3-28-13-15-29(16-14-28)18-25(31)30-24(20-7-11-22(12-8-20)32-4-2)17-23(27-30)19-5-9-21(26)10-6-19/h5-12,24H,3-4,13-18H2,1-2H3/t24-/m0/s1
InChIKeyBEDACNHHXMJMRN-DEOSSOPVSA-N
MW438.55 g/mol
LogP3.54
Rot. Bonds7

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

1-[(3S)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone (PubChem CID 93228572) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[(3S)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
PubChem CID93228572
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name1-[(3S)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
SMILESCCOc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C(=O)CN2CCN(CC)CC2)cc1
InChIInChI=1S/C25H31FN4O2/c1-3-28-13-15-29(16-14-28)18-25(31)30-24(20-7-11-22(12-8-20)32-4-2)17-23(27-30)19-5-9-21(26)10-6-19/h5-12,24H,3-4,13-18H2,1-2H3/t24-/m0/s1
InChIKeyBEDACNHHXMJMRN-DEOSSOPVSA-N
XLogP3.54
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-(4-ethylpiperazin-1-yl)-1-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226831
1-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93228675
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[(3R)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93227836
1-[3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 46030908
2-(4-acetylpiperazin-1-yl)-1-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46029892
1-[(3R)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 93226824
1-[(3S)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93226712
1-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 46029888
2-(4-benzylpiperazin-1-yl)-1-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93228679
1-[3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 46030914

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[(3S)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone (CID 93228572) is 1-[(3S)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone is CCOc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C(=O)CN2CCN(CC)CC2)cc1.
What is the InChIKey of 1-[(3S)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The InChIKey is BEDACNHHXMJMRN-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-3-28-13-15-29(16-14-28)18-25(31)30-24(20-7-11-22(12-8-20)32-4-2)17-23(27-30)19-5-9-21(26)10-6-19/h5-12,24H,3-4,13-18H2,1-2H3/t24-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
1-[(3S)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone has a molecular weight of 438.55 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 93228572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).