4-[4-[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]piperazin-1-yl]-3-fluorobenzonitrile

C22H18FN5O3 — CID 86878875

IUPAC4-[4-[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]piperazin-1-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cccc(-n4[nH]c(=O)ccc4=O)c3)CC2)c(F)c1
InChIInChI=1S/C22H18FN5O3/c23-18-12-15(14-24)4-5-19(18)26-8-10-27(11-9-26)22(31)16-2-1-3-17(13-16)28-21(30)7-6-20(29)25-28/h1-7,12-13H,8-11H2,(H,25,29)
InChIKeyCVPGSHRAKRXXBU-UHFFFAOYSA-N
MW419.42 g/mol
LogP1.50
Rot. Bonds3

About 4-[4-[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]piperazin-1-yl]-3-fluorobenzonitrile

4-[4-[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]piperazin-1-yl]-3-fluorobenzonitrile (PubChem CID 86878875) has the molecular formula C22H18FN5O3 and a molecular weight of 419.42 g/mol. Its IUPAC name is 4-[4-[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]piperazin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]piperazin-1-yl]-3-fluorobenzonitrile
PubChem CID86878875
Molecular FormulaC22H18FN5O3
Molecular Weight419.42 g/mol
Exact Mass419.14
IUPAC Name4-[4-[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]piperazin-1-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cccc(-n4[nH]c(=O)ccc4=O)c3)CC2)c(F)c1
InChIInChI=1S/C22H18FN5O3/c23-18-12-15(14-24)4-5-19(18)26-8-10-27(11-9-26)22(31)16-2-1-3-17(13-16)28-21(30)7-6-20(29)25-28/h1-7,12-13H,8-11H2,(H,25,29)
InChIKeyCVPGSHRAKRXXBU-UHFFFAOYSA-N
XLogP1.50
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
2-[4-(3-cyanobenzoyl)piperazin-1-yl]benzamide
CID 57002427
3-fluoro-4-[4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]benzonitrile
CID 166328324
4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
3-fluoro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile
CID 133282774
2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 38618980
3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile
CID 43656981
3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile
CID 9254489
5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133285774
3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793707

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]piperazin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]piperazin-1-yl]-3-fluorobenzonitrile (CID 86878875) is 4-[4-[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]piperazin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]piperazin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]piperazin-1-yl]-3-fluorobenzonitrile is N#Cc1ccc(N2CCN(C(=O)c3cccc(-n4[nH]c(=O)ccc4=O)c3)CC2)c(F)c1.
What is the InChIKey of 4-[4-[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]piperazin-1-yl]-3-fluorobenzonitrile?
The InChIKey is CVPGSHRAKRXXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3/c23-18-12-15(14-24)4-5-19(18)26-8-10-27(11-9-26)22(31)16-2-1-3-17(13-16)28-21(30)7-6-20(29)25-28/h1-7,12-13H,8-11H2,(H,25,29).
What are the key properties of 4-[4-[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]piperazin-1-yl]-3-fluorobenzonitrile?
4-[4-[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]piperazin-1-yl]-3-fluorobenzonitrile has a molecular weight of 419.42 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]piperazin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 86878875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).