3-fluoro-4-[4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile

C16H13F4N5O — CID 166328324

IUPAC3-fluoro-4-[4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cc(C(F)(F)F)[nH]n3)CC2)c(F)c1
InChIInChI=1S/C16H13F4N5O/c17-11-7-10(9-21)1-2-13(11)24-3-5-25(6-4-24)15(26)12-8-14(23-22-12)16(18,19)20/h1-2,7-8H,3-6H2,(H,22,23)
InChIKeyAHXQGVQAUFUXMT-UHFFFAOYSA-N
MW367.31 g/mol
LogP2.40
Rot. Bonds2

About 3-fluoro-4-[4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile

3-fluoro-4-[4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile (PubChem CID 166328324) has the molecular formula C16H13F4N5O and a molecular weight of 367.31 g/mol. Its IUPAC name is 3-fluoro-4-[4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile
PubChem CID166328324
Molecular FormulaC16H13F4N5O
Molecular Weight367.31 g/mol
Exact Mass367.11
IUPAC Name3-fluoro-4-[4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cc(C(F)(F)F)[nH]n3)CC2)c(F)c1
InChIInChI=1S/C16H13F4N5O/c17-11-7-10(9-21)1-2-13(11)24-3-5-25(6-4-24)15(26)12-8-14(23-22-12)16(18,19)20/h1-2,7-8H,3-6H2,(H,22,23)
InChIKeyAHXQGVQAUFUXMT-UHFFFAOYSA-N
XLogP2.40
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 822324
3-fluoro-4-[4-(4-methyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]benzonitrile
CID 166180736
3-fluoro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile
CID 133282774
4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 69038374
4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 133282766
3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793707
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzonitrile
CID 126697855
4-[4-[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 86948321
4-[4-[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 86878875

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile (CID 166328324) is 3-fluoro-4-[4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(C(=O)c3cc(C(F)(F)F)[nH]n3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile?
The InChIKey is AHXQGVQAUFUXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N5O/c17-11-7-10(9-21)1-2-13(11)24-3-5-25(6-4-24)15(26)12-8-14(23-22-12)16(18,19)20/h1-2,7-8H,3-6H2,(H,22,23).
What are the key properties of 3-fluoro-4-[4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile?
3-fluoro-4-[4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile has a molecular weight of 367.31 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 166328324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).