1-[3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one

C23H23F2N3O — CID 45182420

IUPAC1-[3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCCC(c2[nH]ncc2-c2ccc(F)c(F)c2)C1
InChIInChI=1S/C23H23F2N3O/c24-20-10-9-17(13-21(20)25)19-14-26-27-23(19)18-7-4-12-28(15-18)22(29)11-8-16-5-2-1-3-6-16/h1-3,5-6,9-10,13-14,18H,4,7-8,11-12,15H2,(H,26,27)
InChIKeyXOAMRYLOAQIWPJ-UHFFFAOYSA-N
MW395.45 g/mol
LogP4.69
Rot. Bonds5

About 1-[3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one

1-[3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 45182420) has the molecular formula C23H23F2N3O and a molecular weight of 395.45 g/mol. Its IUPAC name is 1-[3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one
PubChem CID45182420
Molecular FormulaC23H23F2N3O
Molecular Weight395.45 g/mol
Exact Mass395.18
IUPAC Name1-[3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCCC(c2[nH]ncc2-c2ccc(F)c(F)c2)C1
InChIInChI=1S/C23H23F2N3O/c24-20-10-9-17(13-21(20)25)19-14-26-27-23(19)18-7-4-12-28(15-18)22(29)11-8-16-5-2-1-3-6-16/h1-3,5-6,9-10,13-14,18H,4,7-8,11-12,15H2,(H,26,27)
InChIKeyXOAMRYLOAQIWPJ-UHFFFAOYSA-N
XLogP4.69
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one (CID 45182420) is 1-[3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCCC(c2[nH]ncc2-c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is XOAMRYLOAQIWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O/c24-20-10-9-17(13-21(20)25)19-14-26-27-23(19)18-7-4-12-28(15-18)22(29)11-8-16-5-2-1-3-6-16/h1-3,5-6,9-10,13-14,18H,4,7-8,11-12,15H2,(H,26,27).
What are the key properties of 1-[3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one?
1-[3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 395.45 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 45182420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).