1-[2-fluoro-3-methoxy-6-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-one

C16H17FN4O4 — CID 168838639

IUPAC1-[2-fluoro-3-methoxy-6-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-one
SMILESCOc1c([N+](=O)[O-])cc(-c2cnn(C)c2)c(N2CCC(=O)CC2)c1F
InChIInChI=1S/C16H17FN4O4/c1-19-9-10(8-18-19)12-7-13(21(23)24)16(25-2)14(17)15(12)20-5-3-11(22)4-6-20/h7-9H,3-6H2,1-2H3
InChIKeySEKNUYHRSDBJBM-UHFFFAOYSA-N
MW348.33 g/mol
LogP2.31
Rot. Bonds4

About 1-[2-fluoro-3-methoxy-6-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-one

1-[2-fluoro-3-methoxy-6-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-one (PubChem CID 168838639) has the molecular formula C16H17FN4O4 and a molecular weight of 348.33 g/mol. Its IUPAC name is 1-[2-fluoro-3-methoxy-6-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-fluoro-3-methoxy-6-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-one
PubChem CID168838639
Molecular FormulaC16H17FN4O4
Molecular Weight348.33 g/mol
Exact Mass348.12
IUPAC Name1-[2-fluoro-3-methoxy-6-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-one
SMILESCOc1c([N+](=O)[O-])cc(-c2cnn(C)c2)c(N2CCC(=O)CC2)c1F
InChIInChI=1S/C16H17FN4O4/c1-19-9-10(8-18-19)12-7-13(21(23)24)16(25-2)14(17)15(12)20-5-3-11(22)4-6-20/h7-9H,3-6H2,1-2H3
InChIKeySEKNUYHRSDBJBM-UHFFFAOYSA-N
XLogP2.31
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-3-methoxy-6-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-one?
The IUPAC name of 1-[2-fluoro-3-methoxy-6-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-one (CID 168838639) is 1-[2-fluoro-3-methoxy-6-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-one.
What is the SMILES notation for 1-[2-fluoro-3-methoxy-6-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-one?
The canonical SMILES for 1-[2-fluoro-3-methoxy-6-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-one is COc1c([N+](=O)[O-])cc(-c2cnn(C)c2)c(N2CCC(=O)CC2)c1F.
What is the InChIKey of 1-[2-fluoro-3-methoxy-6-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-one?
The InChIKey is SEKNUYHRSDBJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O4/c1-19-9-10(8-18-19)12-7-13(21(23)24)16(25-2)14(17)15(12)20-5-3-11(22)4-6-20/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-[2-fluoro-3-methoxy-6-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-one?
1-[2-fluoro-3-methoxy-6-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-one has a molecular weight of 348.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-3-methoxy-6-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-one is sourced from PubChem (CID 168838639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).