[1-[4-[4-fluoro-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] acetate

C25H27FN4O4 — CID 175358538

IUPAC[1-[4-[4-fluoro-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] acetate
SMILESCC(=O)OC1CCN(c2ccc(-n3ncc(F)c3NC(=O)OC(C)c3ccccc3)cc2)CC1
InChIInChI=1S/C25H27FN4O4/c1-17(19-6-4-3-5-7-19)33-25(32)28-24-23(26)16-27-30(24)21-10-8-20(9-11-21)29-14-12-22(13-15-29)34-18(2)31/h3-11,16-17,22H,12-15H2,1-2H3,(H,28,32)
InChIKeyLIMYHMCOQKAZMR-UHFFFAOYSA-N
MW466.51 g/mol
LogP4.85
Rot. Bonds6

About [1-[4-[4-fluoro-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] acetate

[1-[4-[4-fluoro-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] acetate (PubChem CID 175358538) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is [1-[4-[4-fluoro-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] acetate.

Molecular Properties

Compound Name[1-[4-[4-fluoro-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] acetate
PubChem CID175358538
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name[1-[4-[4-fluoro-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] acetate
SMILESCC(=O)OC1CCN(c2ccc(-n3ncc(F)c3NC(=O)OC(C)c3ccccc3)cc2)CC1
InChIInChI=1S/C25H27FN4O4/c1-17(19-6-4-3-5-7-19)33-25(32)28-24-23(26)16-27-30(24)21-10-8-20(9-11-21)29-14-12-22(13-15-29)34-18(2)31/h3-11,16-17,22H,12-15H2,1-2H3,(H,28,32)
InChIKeyLIMYHMCOQKAZMR-UHFFFAOYSA-N
XLogP4.85
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-fluoro-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] acetate?
The IUPAC name of [1-[4-[4-fluoro-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] acetate (CID 175358538) is [1-[4-[4-fluoro-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] acetate.
What is the SMILES notation for [1-[4-[4-fluoro-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] acetate?
The canonical SMILES for [1-[4-[4-fluoro-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] acetate is CC(=O)OC1CCN(c2ccc(-n3ncc(F)c3NC(=O)OC(C)c3ccccc3)cc2)CC1.
What is the InChIKey of [1-[4-[4-fluoro-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] acetate?
The InChIKey is LIMYHMCOQKAZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-17(19-6-4-3-5-7-19)33-25(32)28-24-23(26)16-27-30(24)21-10-8-20(9-11-21)29-14-12-22(13-15-29)34-18(2)31/h3-11,16-17,22H,12-15H2,1-2H3,(H,28,32).
What are the key properties of [1-[4-[4-fluoro-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] acetate?
[1-[4-[4-fluoro-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] acetate has a molecular weight of 466.51 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-fluoro-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] acetate is sourced from PubChem (CID 175358538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).