2-fluoro-6-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]benzonitrile

C16H14FN5O2 — CID 38620442

IUPAC2-fluoro-6-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1c(F)cccc1N1CCN(C(=O)c2ccc(=O)[nH]n2)CC1
InChIInChI=1S/C16H14FN5O2/c17-12-2-1-3-14(11(12)10-18)21-6-8-22(9-7-21)16(24)13-4-5-15(23)20-19-13/h1-5H,6-9H2,(H,20,23)
InChIKeyQATVBZHPEIPTNC-UHFFFAOYSA-N
MW327.32 g/mol
LogP0.74
Rot. Bonds2

About 2-fluoro-6-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]benzonitrile

2-fluoro-6-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]benzonitrile (PubChem CID 38620442) has the molecular formula C16H14FN5O2 and a molecular weight of 327.32 g/mol. Its IUPAC name is 2-fluoro-6-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]benzonitrile
PubChem CID38620442
Molecular FormulaC16H14FN5O2
Molecular Weight327.32 g/mol
Exact Mass327.11
IUPAC Name2-fluoro-6-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1c(F)cccc1N1CCN(C(=O)c2ccc(=O)[nH]n2)CC1
InChIInChI=1S/C16H14FN5O2/c17-12-2-1-3-14(11(12)10-18)21-6-8-22(9-7-21)16(24)13-4-5-15(23)20-19-13/h1-5H,6-9H2,(H,20,23)
InChIKeyQATVBZHPEIPTNC-UHFFFAOYSA-N
XLogP0.74
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 38618980
2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 33284080
2-fluoro-6-[4-(5-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzonitrile
CID 91661012
2-[4-[2-(1-ethoxyethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile
CID 155948414
2-fluoro-6-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]benzonitrile
CID 38615630
2-fluoro-6-[4-(3-methoxybenzoyl)piperazin-1-yl]benzonitrile
CID 36724822
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
2-fluoro-6-[4-[6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carbonyl]piperazin-1-yl]benzonitrile
CID 55849864
3-[4-(6-oxo-1H-pyridin-3-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 110745900
3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 8929352
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 90506344
3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 108533431

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]benzonitrile (CID 38620442) is 2-fluoro-6-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]benzonitrile is N#Cc1c(F)cccc1N1CCN(C(=O)c2ccc(=O)[nH]n2)CC1.
What is the InChIKey of 2-fluoro-6-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]benzonitrile?
The InChIKey is QATVBZHPEIPTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O2/c17-12-2-1-3-14(11(12)10-18)21-6-8-22(9-7-21)16(24)13-4-5-15(23)20-19-13/h1-5H,6-9H2,(H,20,23).
What are the key properties of 2-fluoro-6-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]benzonitrile?
2-fluoro-6-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]benzonitrile has a molecular weight of 327.32 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 38620442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).