1-[(5S)-5-[3-(2-azabicyclo[2.2.1]heptan-2-yl)propyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone

C26H29F2N3O — CID 11539390

IUPAC1-[(5S)-5-[3-(2-azabicyclo[2.2.1]heptan-2-yl)propyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CC2CCC1C2)c1ccccc1
InChIInChI=1S/C26H29F2N3O/c1-18(32)31-26(20-6-3-2-4-7-20,12-5-13-30-17-19-8-10-22(30)14-19)16-25(29-31)23-15-21(27)9-11-24(23)28/h2-4,6-7,9,11,15,19,22H,5,8,10,12-14,16-17H2,1H3/t19?,22?,26-/m0/s1
InChIKeyCGVZBCDNJCIMDM-ZWNWOPDOSA-N
MW437.53 g/mol
LogP5.08
Rot. Bonds6

About 1-[(5S)-5-[3-(2-azabicyclo[2.2.1]heptan-2-yl)propyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone

1-[(5S)-5-[3-(2-azabicyclo[2.2.1]heptan-2-yl)propyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone (PubChem CID 11539390) has the molecular formula C26H29F2N3O and a molecular weight of 437.53 g/mol. Its IUPAC name is 1-[(5S)-5-[3-(2-azabicyclo[2.2.1]heptan-2-yl)propyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(5S)-5-[3-(2-azabicyclo[2.2.1]heptan-2-yl)propyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone
PubChem CID11539390
Molecular FormulaC26H29F2N3O
Molecular Weight437.53 g/mol
Exact Mass437.23
IUPAC Name1-[(5S)-5-[3-(2-azabicyclo[2.2.1]heptan-2-yl)propyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CC2CCC1C2)c1ccccc1
InChIInChI=1S/C26H29F2N3O/c1-18(32)31-26(20-6-3-2-4-7-20,12-5-13-30-17-19-8-10-22(30)14-19)16-25(29-31)23-15-21(27)9-11-24(23)28/h2-4,6-7,9,11,15,19,22H,5,8,10,12-14,16-17H2,1H3/t19?,22?,26-/m0/s1
InChIKeyCGVZBCDNJCIMDM-ZWNWOPDOSA-N
XLogP5.08
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(5S)-5-[3-(2-azabicyclo[2.2.1]heptan-2-yl)propyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-[3-(2-azabicyclo[2.2.1]heptan-2-yl)propyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(5S)-5-[3-(2-azabicyclo[2.2.1]heptan-2-yl)propyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone (CID 11539390) is 1-[(5S)-5-[3-(2-azabicyclo[2.2.1]heptan-2-yl)propyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(5S)-5-[3-(2-azabicyclo[2.2.1]heptan-2-yl)propyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(5S)-5-[3-(2-azabicyclo[2.2.1]heptan-2-yl)propyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone is CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CC2CCC1C2)c1ccccc1.
What is the InChIKey of 1-[(5S)-5-[3-(2-azabicyclo[2.2.1]heptan-2-yl)propyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone?
The InChIKey is CGVZBCDNJCIMDM-ZWNWOPDOSA-N. The full InChI is InChI=1S/C26H29F2N3O/c1-18(32)31-26(20-6-3-2-4-7-20,12-5-13-30-17-19-8-10-22(30)14-19)16-25(29-31)23-15-21(27)9-11-24(23)28/h2-4,6-7,9,11,15,19,22H,5,8,10,12-14,16-17H2,1H3/t19?,22?,26-/m0/s1.
What are the key properties of 1-[(5S)-5-[3-(2-azabicyclo[2.2.1]heptan-2-yl)propyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone?
1-[(5S)-5-[3-(2-azabicyclo[2.2.1]heptan-2-yl)propyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone has a molecular weight of 437.53 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-[3-(2-azabicyclo[2.2.1]heptan-2-yl)propyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 11539390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).