2-[1-(4-fluorophenyl)pyrazol-3-yl]-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone

C18H22FN3O2 — CID 111463017

IUPAC2-[1-(4-fluorophenyl)pyrazol-3-yl]-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
SMILESCC(O)C1CCN(C(=O)Cc2ccn(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C18H22FN3O2/c1-13(23)14-6-9-21(10-7-14)18(24)12-16-8-11-22(20-16)17-4-2-15(19)3-5-17/h2-5,8,11,13-14,23H,6-7,9-10,12H2,1H3
InChIKeyRMCKXKQDMQYTRF-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.17
Rot. Bonds4

About 2-[1-(4-fluorophenyl)pyrazol-3-yl]-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone

2-[1-(4-fluorophenyl)pyrazol-3-yl]-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone (PubChem CID 111463017) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)pyrazol-3-yl]-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)pyrazol-3-yl]-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
PubChem CID111463017
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name2-[1-(4-fluorophenyl)pyrazol-3-yl]-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
SMILESCC(O)C1CCN(C(=O)Cc2ccn(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C18H22FN3O2/c1-13(23)14-6-9-21(10-7-14)18(24)12-16-8-11-22(20-16)17-4-2-15(19)3-5-17/h2-5,8,11,13-14,23H,6-7,9-10,12H2,1H3
InChIKeyRMCKXKQDMQYTRF-UHFFFAOYSA-N
XLogP2.17
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)pyrazol-3-yl]-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[1-(4-fluorophenyl)pyrazol-3-yl]-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone (CID 111463017) is 2-[1-(4-fluorophenyl)pyrazol-3-yl]-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(4-fluorophenyl)pyrazol-3-yl]-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[1-(4-fluorophenyl)pyrazol-3-yl]-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone is CC(O)C1CCN(C(=O)Cc2ccn(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of 2-[1-(4-fluorophenyl)pyrazol-3-yl]-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone?
The InChIKey is RMCKXKQDMQYTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-13(23)14-6-9-21(10-7-14)18(24)12-16-8-11-22(20-16)17-4-2-15(19)3-5-17/h2-5,8,11,13-14,23H,6-7,9-10,12H2,1H3.
What are the key properties of 2-[1-(4-fluorophenyl)pyrazol-3-yl]-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone?
2-[1-(4-fluorophenyl)pyrazol-3-yl]-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone has a molecular weight of 331.39 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)pyrazol-3-yl]-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 111463017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).