4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)morpholine

C16H19FN4O3 — CID 133440873

IUPAC4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)morpholine
SMILESCCc1nn(C)c(N2CCOC(c3ccc(F)cc3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19FN4O3/c1-3-13-15(21(22)23)16(19(2)18-13)20-8-9-24-14(10-20)11-4-6-12(17)7-5-11/h4-7,14H,3,8-10H2,1-2H3
InChIKeyXGPXBGZJKMESCP-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.61
Rot. Bonds4

About 4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)morpholine

4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)morpholine (PubChem CID 133440873) has the molecular formula C16H19FN4O3 and a molecular weight of 334.35 g/mol. Its IUPAC name is 4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)morpholine.

Molecular Properties

Compound Name4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)morpholine
PubChem CID133440873
Molecular FormulaC16H19FN4O3
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)morpholine
SMILESCCc1nn(C)c(N2CCOC(c3ccc(F)cc3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19FN4O3/c1-3-13-15(21(22)23)16(19(2)18-13)20-8-9-24-14(10-20)11-4-6-12(17)7-5-11/h4-7,14H,3,8-10H2,1-2H3
InChIKeyXGPXBGZJKMESCP-UHFFFAOYSA-N
XLogP2.61
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.61
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-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)morpholine?
The IUPAC name of 4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)morpholine (CID 133440873) is 4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)morpholine.
What is the SMILES notation for 4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)morpholine?
The canonical SMILES for 4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)morpholine is CCc1nn(C)c(N2CCOC(c3ccc(F)cc3)C2)c1[N+](=O)[O-].
What is the InChIKey of 4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)morpholine?
The InChIKey is XGPXBGZJKMESCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O3/c1-3-13-15(21(22)23)16(19(2)18-13)20-8-9-24-14(10-20)11-4-6-12(17)7-5-11/h4-7,14H,3,8-10H2,1-2H3.
What are the key properties of 4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)morpholine?
4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)morpholine has a molecular weight of 334.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-(4-fluorophenyl)morpholine is sourced from PubChem (CID 133440873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).