3-[2-[4-[1-(5-fluoro-2-pyridinyl)-1-(1H-pyrazol-5-yl)ethyl]piperazin-1-yl]ethyl]phenol

C22H26FN5O — CID 121414995

IUPAC3-[2-[4-[1-(5-fluoro-2-pyridinyl)-1-(1H-pyrazol-5-yl)ethyl]piperazin-1-yl]ethyl]phenol
SMILESCC(c1ccc(F)cn1)(c1ccn[nH]1)N1CCN(CCc2cccc(O)c2)CC1
InChIInChI=1S/C22H26FN5O/c1-22(21-7-9-25-26-21,20-6-5-18(23)16-24-20)28-13-11-27(12-14-28)10-8-17-3-2-4-19(29)15-17/h2-7,9,15-16,29H,8,10-14H2,1H3,(H,25,26)
InChIKeyKDOJPBHJJFPPSM-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.77
Rot. Bonds6

About 3-[2-[4-[1-(5-fluoro-2-pyridinyl)-1-(1H-pyrazol-5-yl)ethyl]piperazin-1-yl]ethyl]phenol

3-[2-[4-[1-(5-fluoro-2-pyridinyl)-1-(1H-pyrazol-5-yl)ethyl]piperazin-1-yl]ethyl]phenol (PubChem CID 121414995) has the molecular formula C22H26FN5O and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-[2-[4-[1-(5-fluoro-2-pyridinyl)-1-(1H-pyrazol-5-yl)ethyl]piperazin-1-yl]ethyl]phenol.

Molecular Properties

Compound Name3-[2-[4-[1-(5-fluoro-2-pyridinyl)-1-(1H-pyrazol-5-yl)ethyl]piperazin-1-yl]ethyl]phenol
PubChem CID121414995
Molecular FormulaC22H26FN5O
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC Name3-[2-[4-[1-(5-fluoro-2-pyridinyl)-1-(1H-pyrazol-5-yl)ethyl]piperazin-1-yl]ethyl]phenol
SMILESCC(c1ccc(F)cn1)(c1ccn[nH]1)N1CCN(CCc2cccc(O)c2)CC1
InChIInChI=1S/C22H26FN5O/c1-22(21-7-9-25-26-21,20-6-5-18(23)16-24-20)28-13-11-27(12-14-28)10-8-17-3-2-4-19(29)15-17/h2-7,9,15-16,29H,8,10-14H2,1H3,(H,25,26)
InChIKeyKDOJPBHJJFPPSM-UHFFFAOYSA-N
XLogP2.77
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[1-(5-fluoro-2-pyridinyl)-1-(1H-pyrazol-5-yl)ethyl]piperazin-1-yl]ethyl]phenol?
The IUPAC name of 3-[2-[4-[1-(5-fluoro-2-pyridinyl)-1-(1H-pyrazol-5-yl)ethyl]piperazin-1-yl]ethyl]phenol (CID 121414995) is 3-[2-[4-[1-(5-fluoro-2-pyridinyl)-1-(1H-pyrazol-5-yl)ethyl]piperazin-1-yl]ethyl]phenol.
What is the SMILES notation for 3-[2-[4-[1-(5-fluoro-2-pyridinyl)-1-(1H-pyrazol-5-yl)ethyl]piperazin-1-yl]ethyl]phenol?
The canonical SMILES for 3-[2-[4-[1-(5-fluoro-2-pyridinyl)-1-(1H-pyrazol-5-yl)ethyl]piperazin-1-yl]ethyl]phenol is CC(c1ccc(F)cn1)(c1ccn[nH]1)N1CCN(CCc2cccc(O)c2)CC1.
What is the InChIKey of 3-[2-[4-[1-(5-fluoro-2-pyridinyl)-1-(1H-pyrazol-5-yl)ethyl]piperazin-1-yl]ethyl]phenol?
The InChIKey is KDOJPBHJJFPPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O/c1-22(21-7-9-25-26-21,20-6-5-18(23)16-24-20)28-13-11-27(12-14-28)10-8-17-3-2-4-19(29)15-17/h2-7,9,15-16,29H,8,10-14H2,1H3,(H,25,26).
What are the key properties of 3-[2-[4-[1-(5-fluoro-2-pyridinyl)-1-(1H-pyrazol-5-yl)ethyl]piperazin-1-yl]ethyl]phenol?
3-[2-[4-[1-(5-fluoro-2-pyridinyl)-1-(1H-pyrazol-5-yl)ethyl]piperazin-1-yl]ethyl]phenol has a molecular weight of 395.48 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[1-(5-fluoro-2-pyridinyl)-1-(1H-pyrazol-5-yl)ethyl]piperazin-1-yl]ethyl]phenol is sourced from PubChem (CID 121414995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).