4-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]morpholine

C16H17F4N3O — CID 664813

IUPAC4-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]morpholine
SMILESCc1cc(C)n(-c2c(F)c(F)c(CN3CCOCC3)c(F)c2F)n1
InChIInChI=1S/C16H17F4N3O/c1-9-7-10(2)23(21-9)16-14(19)12(17)11(13(18)15(16)20)8-22-3-5-24-6-4-22/h7H,3-6,8H2,1-2H3
InChIKeyZQKGIYNJEZKESL-UHFFFAOYSA-N
MW343.32 g/mol
LogP2.88
Rot. Bonds3

About 4-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]morpholine

4-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]morpholine (PubChem CID 664813) has the molecular formula C16H17F4N3O and a molecular weight of 343.32 g/mol. Its IUPAC name is 4-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]morpholine
PubChem CID664813
Molecular FormulaC16H17F4N3O
Molecular Weight343.32 g/mol
Exact Mass343.13
IUPAC Name4-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]morpholine
SMILESCc1cc(C)n(-c2c(F)c(F)c(CN3CCOCC3)c(F)c2F)n1
InChIInChI=1S/C16H17F4N3O/c1-9-7-10(2)23(21-9)16-14(19)12(17)11(13(18)15(16)20)8-22-3-5-24-6-4-22/h7H,3-6,8H2,1-2H3
InChIKeyZQKGIYNJEZKESL-UHFFFAOYSA-N
XLogP2.88
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 52.88
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-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]morpholine?
The IUPAC name of 4-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]morpholine (CID 664813) is 4-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]morpholine.
What is the SMILES notation for 4-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]morpholine?
The canonical SMILES for 4-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]morpholine is Cc1cc(C)n(-c2c(F)c(F)c(CN3CCOCC3)c(F)c2F)n1.
What is the InChIKey of 4-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]morpholine?
The InChIKey is ZQKGIYNJEZKESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N3O/c1-9-7-10(2)23(21-9)16-14(19)12(17)11(13(18)15(16)20)8-22-3-5-24-6-4-22/h7H,3-6,8H2,1-2H3.
What are the key properties of 4-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]morpholine?
4-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]morpholine has a molecular weight of 343.32 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,5-dimethylpyrazol-1-yl)-2,3,5,6-tetrafluorophenyl]methyl]morpholine is sourced from PubChem (CID 664813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).