4-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile

C17H20FN5 — CID 170313554

IUPAC4-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile
SMILESCCn1cc(CN2CCN(c3ccc(C#N)cc3F)CC2)cn1
InChIInChI=1S/C17H20FN5/c1-2-23-13-15(11-20-23)12-21-5-7-22(8-6-21)17-4-3-14(10-19)9-16(17)18/h3-4,9,11,13H,2,5-8,12H2,1H3
InChIKeyUFNZCPQGPOOGCX-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.24
Rot. Bonds4

About 4-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile

4-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile (PubChem CID 170313554) has the molecular formula C17H20FN5 and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile
PubChem CID170313554
Molecular FormulaC17H20FN5
Molecular Weight313.38 g/mol
Exact Mass313.17
IUPAC Name4-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile
SMILESCCn1cc(CN2CCN(c3ccc(C#N)cc3F)CC2)cn1
InChIInChI=1S/C17H20FN5/c1-2-23-13-15(11-20-23)12-21-5-7-22(8-6-21)17-4-3-14(10-19)9-16(17)18/h3-4,9,11,13H,2,5-8,12H2,1H3
InChIKeyUFNZCPQGPOOGCX-UHFFFAOYSA-N
XLogP2.24
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-ethyl-4-methylpiperidin-1-yl)-3-fluorobenzonitrile
CID 62732718
2-[4-[2-(1-ethylpyrazol-4-yl)ethyl]piperazin-1-yl]-6-fluorobenzonitrile
CID 122133310
3-fluoro-4-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]benzonitrile
CID 75496916
3-fluoro-4-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzonitrile
CID 51107150
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropanenitrile
CID 63340140
4-[4-[(7-ethenyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 170179492
4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
4-(4-ethylpiperazin-1-yl)-3-methylbenzonitrile
CID 54934181
3-fluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile
CID 46864918
3-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-amine
CID 55041230

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile (CID 170313554) is 4-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile is CCn1cc(CN2CCN(c3ccc(C#N)cc3F)CC2)cn1.
What is the InChIKey of 4-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile?
The InChIKey is UFNZCPQGPOOGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5/c1-2-23-13-15(11-20-23)12-21-5-7-22(8-6-21)17-4-3-14(10-19)9-16(17)18/h3-4,9,11,13H,2,5-8,12H2,1H3.
What are the key properties of 4-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile?
4-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile has a molecular weight of 313.38 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 170313554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).