1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone

C24H25F2N3O — CID 11517112

IUPAC1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CC=CC1)c1ccccc1
InChIInChI=1S/C24H25F2N3O/c1-18(30)29-24(19-8-3-2-4-9-19,12-7-15-28-13-5-6-14-28)17-23(27-29)21-16-20(25)10-11-22(21)26/h2-6,8-11,16H,7,12-15,17H2,1H3/t24-/m0/s1
InChIKeyWLUVLQNHUXNPKX-DEOSSOPVSA-N
MW409.48 g/mol
LogP4.47
Rot. Bonds6

About 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone

1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone (PubChem CID 11517112) has the molecular formula C24H25F2N3O and a molecular weight of 409.48 g/mol. Its IUPAC name is 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
PubChem CID11517112
Molecular FormulaC24H25F2N3O
Molecular Weight409.48 g/mol
Exact Mass409.20
IUPAC Name1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CC=CC1)c1ccccc1
InChIInChI=1S/C24H25F2N3O/c1-18(30)29-24(19-8-3-2-4-9-19,12-7-15-28-13-5-6-14-28)17-23(27-29)21-16-20(25)10-11-22(21)26/h2-6,8-11,16H,7,12-15,17H2,1H3/t24-/m0/s1
InChIKeyWLUVLQNHUXNPKX-DEOSSOPVSA-N
XLogP4.47
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone (CID 11517112) is 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone is CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CC=CC1)c1ccccc1.
What is the InChIKey of 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone?
The InChIKey is WLUVLQNHUXNPKX-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H25F2N3O/c1-18(30)29-24(19-8-3-2-4-9-19,12-7-15-28-13-5-6-14-28)17-23(27-29)21-16-20(25)10-11-22(21)26/h2-6,8-11,16H,7,12-15,17H2,1H3/t24-/m0/s1.
What are the key properties of 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone?
1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone has a molecular weight of 409.48 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 11517112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).