4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine

C16H17F3N4O3 — CID 133449862

IUPAC4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine
SMILESCc1nn(C)c(N2CCOC(c3ccc(C(F)(F)F)cc3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H17F3N4O3/c1-10-14(23(24)25)15(21(2)20-10)22-7-8-26-13(9-22)11-3-5-12(6-4-11)16(17,18)19/h3-6,13H,7-9H2,1-2H3
InChIKeyZBCOLZWJFNPTLN-UHFFFAOYSA-N
MW370.33 g/mol
LogP3.23
Rot. Bonds3

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

4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine (PubChem CID 133449862) has the molecular formula C16H17F3N4O3 and a molecular weight of 370.33 g/mol. Its IUPAC name is 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine.

Molecular Properties

Compound Name4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine
PubChem CID133449862
Molecular FormulaC16H17F3N4O3
Molecular Weight370.33 g/mol
Exact Mass370.13
IUPAC Name4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine
SMILESCc1nn(C)c(N2CCOC(c3ccc(C(F)(F)F)cc3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H17F3N4O3/c1-10-14(23(24)25)15(21(2)20-10)22-7-8-26-13(9-22)11-3-5-12(6-4-11)16(17,18)19/h3-6,13H,7-9H2,1-2H3
InChIKeyZBCOLZWJFNPTLN-UHFFFAOYSA-N
XLogP3.23
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 53.23
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-(trifluoromethyl)phenyl]morpholine?
The IUPAC name of 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine (CID 133449862) is 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine.
What is the SMILES notation for 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine?
The canonical SMILES for 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine is Cc1nn(C)c(N2CCOC(c3ccc(C(F)(F)F)cc3)C2)c1[N+](=O)[O-].
What is the InChIKey of 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine?
The InChIKey is ZBCOLZWJFNPTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3/c1-10-14(23(24)25)15(21(2)20-10)22-7-8-26-13(9-22)11-3-5-12(6-4-11)16(17,18)19/h3-6,13H,7-9H2,1-2H3.
What are the key properties of 4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine?
4-(1,3-dimethyl-4-nitropyrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]morpholine has a molecular weight of 370.33 g/mol, XLogP of 3.23, 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-(trifluoromethyl)phenyl]morpholine is sourced from PubChem (CID 133449862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).