3-fluoro-4-methylbenzonitrile;2-piperidin-4-yl-1H-pyrazol-5-one

C16H19FN4O — CID 164914853

IUPAC3-fluoro-4-methylbenzonitrile;2-piperidin-4-yl-1H-pyrazol-5-one
SMILESCc1ccc(C#N)cc1F.O=c1ccn(C2CCNCC2)[nH]1
InChIInChI=1S/C8H6FN.C8H13N3O/c1-6-2-3-7(5-10)4-8(6)9;12-8-3-6-11(10-8)7-1-4-9-5-2-7/h2-4H,1H3;3,6-7,9H,1-2,4-5H2,(H,10,12)
InChIKeyKMLICMUSDVUTOI-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.11
Rot. Bonds1

About 3-fluoro-4-methylbenzonitrile;2-piperidin-4-yl-1H-pyrazol-5-one

3-fluoro-4-methylbenzonitrile;2-piperidin-4-yl-1H-pyrazol-5-one (PubChem CID 164914853) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is 3-fluoro-4-methylbenzonitrile;2-piperidin-4-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-fluoro-4-methylbenzonitrile;2-piperidin-4-yl-1H-pyrazol-5-one
PubChem CID164914853
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Name3-fluoro-4-methylbenzonitrile;2-piperidin-4-yl-1H-pyrazol-5-one
SMILESCc1ccc(C#N)cc1F.O=c1ccn(C2CCNCC2)[nH]1
InChIInChI=1S/C8H6FN.C8H13N3O/c1-6-2-3-7(5-10)4-8(6)9;12-8-3-6-11(10-8)7-1-4-9-5-2-7/h2-4H,1H3;3,6-7,9H,1-2,4-5H2,(H,10,12)
InChIKeyKMLICMUSDVUTOI-UHFFFAOYSA-N
XLogP2.11
TPSA73.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methylbenzonitrile;2-piperidin-4-yl-1H-pyrazol-5-one?
The IUPAC name of 3-fluoro-4-methylbenzonitrile;2-piperidin-4-yl-1H-pyrazol-5-one (CID 164914853) is 3-fluoro-4-methylbenzonitrile;2-piperidin-4-yl-1H-pyrazol-5-one.
What is the SMILES notation for 3-fluoro-4-methylbenzonitrile;2-piperidin-4-yl-1H-pyrazol-5-one?
The canonical SMILES for 3-fluoro-4-methylbenzonitrile;2-piperidin-4-yl-1H-pyrazol-5-one is Cc1ccc(C#N)cc1F.O=c1ccn(C2CCNCC2)[nH]1.
What is the InChIKey of 3-fluoro-4-methylbenzonitrile;2-piperidin-4-yl-1H-pyrazol-5-one?
The InChIKey is KMLICMUSDVUTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN.C8H13N3O/c1-6-2-3-7(5-10)4-8(6)9;12-8-3-6-11(10-8)7-1-4-9-5-2-7/h2-4H,1H3;3,6-7,9H,1-2,4-5H2,(H,10,12).
What are the key properties of 3-fluoro-4-methylbenzonitrile;2-piperidin-4-yl-1H-pyrazol-5-one?
3-fluoro-4-methylbenzonitrile;2-piperidin-4-yl-1H-pyrazol-5-one has a molecular weight of 302.35 g/mol, XLogP of 2.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methylbenzonitrile;2-piperidin-4-yl-1H-pyrazol-5-one is sourced from PubChem (CID 164914853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).