3-fluoro-4-[[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl]benzonitrile

C17H18FN5O — CID 171995812

IUPAC3-fluoro-4-[[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl]benzonitrile
SMILESCn1ncc(N2CCN(Cc3ccc(C#N)cc3F)CC2)cc1=O
InChIInChI=1S/C17H18FN5O/c1-21-17(24)9-15(11-20-21)23-6-4-22(5-7-23)12-14-3-2-13(10-19)8-16(14)18/h2-3,8-9,11H,4-7,12H2,1H3
InChIKeyNCMLRAUMLWMBPS-UHFFFAOYSA-N
MW327.36 g/mol
LogP1.11
Rot. Bonds3

About 3-fluoro-4-[[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl]benzonitrile

3-fluoro-4-[[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 171995812) has the molecular formula C17H18FN5O and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-fluoro-4-[[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl]benzonitrile
PubChem CID171995812
Molecular FormulaC17H18FN5O
Molecular Weight327.36 g/mol
Exact Mass327.15
IUPAC Name3-fluoro-4-[[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl]benzonitrile
SMILESCn1ncc(N2CCN(Cc3ccc(C#N)cc3F)CC2)cc1=O
InChIInChI=1S/C17H18FN5O/c1-21-17(24)9-15(11-20-21)23-6-4-22(5-7-23)12-14-3-2-13(10-19)8-16(14)18/h2-3,8-9,11H,4-7,12H2,1H3
InChIKeyNCMLRAUMLWMBPS-UHFFFAOYSA-N
XLogP1.11
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorobenzonitrile
CID 24698831
4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile
CID 63336896
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
3-fluoro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile
CID 38559597
5-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpyridazin-3-one
CID 171994632
3-fluoro-4-[(4-iodo-6-oxopyridazin-1-yl)methyl]benzonitrile
CID 114553603
2-[4-[(4-cyano-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62312459
5-[4-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl]piperazin-1-yl]-2-methylpyridazin-3-one
CID 171993178
2-[4-[(4-cyano-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62823448
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249
2-methyl-5-[4-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazin-1-yl]pyridazin-3-one
CID 28685245
2-methyl-5-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one
CID 171995056

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl]benzonitrile (CID 171995812) is 3-fluoro-4-[[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl]benzonitrile is Cn1ncc(N2CCN(Cc3ccc(C#N)cc3F)CC2)cc1=O.
What is the InChIKey of 3-fluoro-4-[[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is NCMLRAUMLWMBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O/c1-21-17(24)9-15(11-20-21)23-6-4-22(5-7-23)12-14-3-2-13(10-19)8-16(14)18/h2-3,8-9,11H,4-7,12H2,1H3.
What are the key properties of 3-fluoro-4-[[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl]benzonitrile?
3-fluoro-4-[[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 327.36 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 171995812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).