4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine

C17H19F3N4O3 — CID 133449946

IUPAC4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine
SMILESCCc1nn(C)c(N2CCOC(c3ccc(C(F)(F)F)cc3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C17H19F3N4O3/c1-3-13-15(24(25)26)16(22(2)21-13)23-8-9-27-14(10-23)11-4-6-12(7-5-11)17(18,19)20/h4-7,14H,3,8-10H2,1-2H3
InChIKeyYLLZAXVNWIXZSM-UHFFFAOYSA-N
MW384.36 g/mol
LogP3.49
Rot. Bonds4

About 4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine

4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine (PubChem CID 133449946) has the molecular formula C17H19F3N4O3 and a molecular weight of 384.36 g/mol. Its IUPAC name is 4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine.

Molecular Properties

Compound Name4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine
PubChem CID133449946
Molecular FormulaC17H19F3N4O3
Molecular Weight384.36 g/mol
Exact Mass384.14
IUPAC Name4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine
SMILESCCc1nn(C)c(N2CCOC(c3ccc(C(F)(F)F)cc3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C17H19F3N4O3/c1-3-13-15(24(25)26)16(22(2)21-13)23-8-9-27-14(10-23)11-4-6-12(7-5-11)17(18,19)20/h4-7,14H,3,8-10H2,1-2H3
InChIKeyYLLZAXVNWIXZSM-UHFFFAOYSA-N
XLogP3.49
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.49
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-(trifluoromethyl)phenyl]morpholine?
The IUPAC name of 4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine (CID 133449946) is 4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine.
What is the SMILES notation for 4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine?
The canonical SMILES for 4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine is CCc1nn(C)c(N2CCOC(c3ccc(C(F)(F)F)cc3)C2)c1[N+](=O)[O-].
What is the InChIKey of 4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine?
The InChIKey is YLLZAXVNWIXZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O3/c1-3-13-15(24(25)26)16(22(2)21-13)23-8-9-27-14(10-23)11-4-6-12(7-5-11)17(18,19)20/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-(trifluoromethyl)phenyl]morpholine?
4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine has a molecular weight of 384.36 g/mol, XLogP of 3.49, 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-(trifluoromethyl)phenyl]morpholine is sourced from PubChem (CID 133449946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).