2-[4-[2-(1-ethylpyrazol-4-yl)ethyl]piperazin-1-yl]-6-fluorobenzonitrile

C18H22FN5 — CID 122133310

IUPAC2-[4-[2-(1-ethylpyrazol-4-yl)ethyl]piperazin-1-yl]-6-fluorobenzonitrile
SMILESCCn1cc(CCN2CCN(c3cccc(F)c3C#N)CC2)cn1
InChIInChI=1S/C18H22FN5/c1-2-24-14-15(13-21-24)6-7-22-8-10-23(11-9-22)18-5-3-4-17(19)16(18)12-20/h3-5,13-14H,2,6-11H2,1H3
InChIKeyHDTUXKTZGTYSSW-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.28
Rot. Bonds5

About 2-[4-[2-(1-ethylpyrazol-4-yl)ethyl]piperazin-1-yl]-6-fluorobenzonitrile

2-[4-[2-(1-ethylpyrazol-4-yl)ethyl]piperazin-1-yl]-6-fluorobenzonitrile (PubChem CID 122133310) has the molecular formula C18H22FN5 and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[4-[2-(1-ethylpyrazol-4-yl)ethyl]piperazin-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[2-(1-ethylpyrazol-4-yl)ethyl]piperazin-1-yl]-6-fluorobenzonitrile
PubChem CID122133310
Molecular FormulaC18H22FN5
Molecular Weight327.41 g/mol
Exact Mass327.19
IUPAC Name2-[4-[2-(1-ethylpyrazol-4-yl)ethyl]piperazin-1-yl]-6-fluorobenzonitrile
SMILESCCn1cc(CCN2CCN(c3cccc(F)c3C#N)CC2)cn1
InChIInChI=1S/C18H22FN5/c1-2-24-14-15(13-21-24)6-7-22-8-10-23(11-9-22)18-5-3-4-17(19)16(18)12-20/h3-5,13-14H,2,6-11H2,1H3
InChIKeyHDTUXKTZGTYSSW-UHFFFAOYSA-N
XLogP2.28
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-ethylpyrazol-4-yl)ethyl]piperazin-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-[2-(1-ethylpyrazol-4-yl)ethyl]piperazin-1-yl]-6-fluorobenzonitrile (CID 122133310) is 2-[4-[2-(1-ethylpyrazol-4-yl)ethyl]piperazin-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[2-(1-ethylpyrazol-4-yl)ethyl]piperazin-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-[2-(1-ethylpyrazol-4-yl)ethyl]piperazin-1-yl]-6-fluorobenzonitrile is CCn1cc(CCN2CCN(c3cccc(F)c3C#N)CC2)cn1.
What is the InChIKey of 2-[4-[2-(1-ethylpyrazol-4-yl)ethyl]piperazin-1-yl]-6-fluorobenzonitrile?
The InChIKey is HDTUXKTZGTYSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5/c1-2-24-14-15(13-21-24)6-7-22-8-10-23(11-9-22)18-5-3-4-17(19)16(18)12-20/h3-5,13-14H,2,6-11H2,1H3.
What are the key properties of 2-[4-[2-(1-ethylpyrazol-4-yl)ethyl]piperazin-1-yl]-6-fluorobenzonitrile?
2-[4-[2-(1-ethylpyrazol-4-yl)ethyl]piperazin-1-yl]-6-fluorobenzonitrile has a molecular weight of 327.41 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-ethylpyrazol-4-yl)ethyl]piperazin-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 122133310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).