2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone

C17H19FN4O4 — CID 134044205

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone
SMILESCc1nn(CC(=O)N2CCOC(c3ccc(F)cc3)C2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H19FN4O4/c1-11-17(22(24)25)12(2)21(19-11)10-16(23)20-7-8-26-15(9-20)13-3-5-14(18)6-4-13/h3-6,15H,7-10H2,1-2H3
InChIKeyYNEQNFGOJHOEHF-UHFFFAOYSA-N
MW362.36 g/mol
LogP2.15
Rot. Bonds4

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone (PubChem CID 134044205) has the molecular formula C17H19FN4O4 and a molecular weight of 362.36 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone
PubChem CID134044205
Molecular FormulaC17H19FN4O4
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone
SMILESCc1nn(CC(=O)N2CCOC(c3ccc(F)cc3)C2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H19FN4O4/c1-11-17(22(24)25)12(2)21(19-11)10-16(23)20-7-8-26-15(9-20)13-3-5-14(18)6-4-13/h3-6,15H,7-10H2,1-2H3
InChIKeyYNEQNFGOJHOEHF-UHFFFAOYSA-N
XLogP2.15
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.15
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 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone (CID 134044205) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone is Cc1nn(CC(=O)N2CCOC(c3ccc(F)cc3)C2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone?
The InChIKey is YNEQNFGOJHOEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O4/c1-11-17(22(24)25)12(2)21(19-11)10-16(23)20-7-8-26-15(9-20)13-3-5-14(18)6-4-13/h3-6,15H,7-10H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone has a molecular weight of 362.36 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone is sourced from PubChem (CID 134044205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).