4-[[2,3,5,6-tetrafluoro-4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methyl]morpholine

C21H19F4N3O — CID 1212265

IUPAC4-[[2,3,5,6-tetrafluoro-4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methyl]morpholine
SMILESCc1cc(-c2ccccc2)n(-c2c(F)c(F)c(CN3CCOCC3)c(F)c2F)n1
InChIInChI=1S/C21H19F4N3O/c1-13-11-16(14-5-3-2-4-6-14)28(26-13)21-19(24)17(22)15(18(23)20(21)25)12-27-7-9-29-10-8-27/h2-6,11H,7-10,12H2,1H3
InChIKeyGDIUCXHWSBJYQQ-UHFFFAOYSA-N
MW405.40 g/mol
LogP4.24
Rot. Bonds4

About 4-[[2,3,5,6-tetrafluoro-4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methyl]morpholine

4-[[2,3,5,6-tetrafluoro-4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methyl]morpholine (PubChem CID 1212265) has the molecular formula C21H19F4N3O and a molecular weight of 405.40 g/mol. Its IUPAC name is 4-[[2,3,5,6-tetrafluoro-4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[2,3,5,6-tetrafluoro-4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methyl]morpholine
PubChem CID1212265
Molecular FormulaC21H19F4N3O
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC Name4-[[2,3,5,6-tetrafluoro-4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methyl]morpholine
SMILESCc1cc(-c2ccccc2)n(-c2c(F)c(F)c(CN3CCOCC3)c(F)c2F)n1
InChIInChI=1S/C21H19F4N3O/c1-13-11-16(14-5-3-2-4-6-14)28(26-13)21-19(24)17(22)15(18(23)20(21)25)12-27-7-9-29-10-8-27/h2-6,11H,7-10,12H2,1H3
InChIKeyGDIUCXHWSBJYQQ-UHFFFAOYSA-N
XLogP4.24
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,3,5,6-tetrafluoro-4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methyl]morpholine?
The IUPAC name of 4-[[2,3,5,6-tetrafluoro-4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methyl]morpholine (CID 1212265) is 4-[[2,3,5,6-tetrafluoro-4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[2,3,5,6-tetrafluoro-4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methyl]morpholine?
The canonical SMILES for 4-[[2,3,5,6-tetrafluoro-4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methyl]morpholine is Cc1cc(-c2ccccc2)n(-c2c(F)c(F)c(CN3CCOCC3)c(F)c2F)n1.
What is the InChIKey of 4-[[2,3,5,6-tetrafluoro-4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methyl]morpholine?
The InChIKey is GDIUCXHWSBJYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O/c1-13-11-16(14-5-3-2-4-6-14)28(26-13)21-19(24)17(22)15(18(23)20(21)25)12-27-7-9-29-10-8-27/h2-6,11H,7-10,12H2,1H3.
What are the key properties of 4-[[2,3,5,6-tetrafluoro-4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methyl]morpholine?
4-[[2,3,5,6-tetrafluoro-4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methyl]morpholine has a molecular weight of 405.40 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,3,5,6-tetrafluoro-4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]methyl]morpholine is sourced from PubChem (CID 1212265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).