4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)-6-methylmorpholine

C16H19FN4O3 — CID 133330494

IUPAC4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)-6-methylmorpholine
SMILESCc1nn(C)c(N2CC(C)OC(c3ccc(F)cc3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19FN4O3/c1-10-8-20(16-15(21(22)23)11(2)18-19(16)3)9-14(24-10)12-4-6-13(17)7-5-12/h4-7,10,14H,8-9H2,1-3H3
InChIKeyJPGBQBHGJUSBHU-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.74
Rot. Bonds3

About 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)-6-methylmorpholine

4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)-6-methylmorpholine (PubChem CID 133330494) has the molecular formula C16H19FN4O3 and a molecular weight of 334.35 g/mol. Its IUPAC name is 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)-6-methylmorpholine.

Molecular Properties

Compound Name4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)-6-methylmorpholine
PubChem CID133330494
Molecular FormulaC16H19FN4O3
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)-6-methylmorpholine
SMILESCc1nn(C)c(N2CC(C)OC(c3ccc(F)cc3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19FN4O3/c1-10-8-20(16-15(21(22)23)11(2)18-19(16)3)9-14(24-10)12-4-6-13(17)7-5-12/h4-7,10,14H,8-9H2,1-3H3
InChIKeyJPGBQBHGJUSBHU-UHFFFAOYSA-N
XLogP2.74
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)-6-methylmorpholine?
The IUPAC name of 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)-6-methylmorpholine (CID 133330494) is 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)-6-methylmorpholine.
What is the SMILES notation for 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)-6-methylmorpholine?
The canonical SMILES for 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)-6-methylmorpholine is Cc1nn(C)c(N2CC(C)OC(c3ccc(F)cc3)C2)c1[N+](=O)[O-].
What is the InChIKey of 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)-6-methylmorpholine?
The InChIKey is JPGBQBHGJUSBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O3/c1-10-8-20(16-15(21(22)23)11(2)18-19(16)3)9-14(24-10)12-4-6-13(17)7-5-12/h4-7,10,14H,8-9H2,1-3H3.
What are the key properties of 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)-6-methylmorpholine?
4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)-6-methylmorpholine has a molecular weight of 334.35 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)-6-methylmorpholine is sourced from PubChem (CID 133330494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).