4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1-(oxan-2-yl)pyrazole

C19H20F3N3O4 — CID 163381541

IUPAC4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1-(oxan-2-yl)pyrazole
SMILESO=[N+]([O-])c1ccc(OC2CCC2)c(C(F)(F)F)c1-c1cnn(C2CCCCO2)c1
InChIInChI=1S/C19H20F3N3O4/c20-19(21,22)18-15(29-13-4-3-5-13)8-7-14(25(26)27)17(18)12-10-23-24(11-12)16-6-1-2-9-28-16/h7-8,10-11,13,16H,1-6,9H2
InChIKeyFZSMATASBGFUCT-UHFFFAOYSA-N
MW411.38 g/mol
LogP5.11
Rot. Bonds5

About 4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1-(oxan-2-yl)pyrazole

4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1-(oxan-2-yl)pyrazole (PubChem CID 163381541) has the molecular formula C19H20F3N3O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is 4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1-(oxan-2-yl)pyrazole
PubChem CID163381541
Molecular FormulaC19H20F3N3O4
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Name4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1-(oxan-2-yl)pyrazole
SMILESO=[N+]([O-])c1ccc(OC2CCC2)c(C(F)(F)F)c1-c1cnn(C2CCCCO2)c1
InChIInChI=1S/C19H20F3N3O4/c20-19(21,22)18-15(29-13-4-3-5-13)8-7-14(25(26)27)17(18)12-10-23-24(11-12)16-6-1-2-9-28-16/h7-8,10-11,13,16H,1-6,9H2
InChIKeyFZSMATASBGFUCT-UHFFFAOYSA-N
XLogP5.11
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 55.11
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-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1-(oxan-2-yl)pyrazole?
The IUPAC name of 4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1-(oxan-2-yl)pyrazole (CID 163381541) is 4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1-(oxan-2-yl)pyrazole.
What is the SMILES notation for 4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1-(oxan-2-yl)pyrazole?
The canonical SMILES for 4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1-(oxan-2-yl)pyrazole is O=[N+]([O-])c1ccc(OC2CCC2)c(C(F)(F)F)c1-c1cnn(C2CCCCO2)c1.
What is the InChIKey of 4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1-(oxan-2-yl)pyrazole?
The InChIKey is FZSMATASBGFUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O4/c20-19(21,22)18-15(29-13-4-3-5-13)8-7-14(25(26)27)17(18)12-10-23-24(11-12)16-6-1-2-9-28-16/h7-8,10-11,13,16H,1-6,9H2.
What are the key properties of 4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1-(oxan-2-yl)pyrazole?
4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1-(oxan-2-yl)pyrazole has a molecular weight of 411.38 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1-(oxan-2-yl)pyrazole is sourced from PubChem (CID 163381541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).