5-[[3-[3-(difluoromethyl)-5-isocyanophenoxy]-4-ethyl-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one

C21H18F3N3O2 — CID 58403771

IUPAC5-[[3-[3-(difluoromethyl)-5-isocyanophenoxy]-4-ethyl-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one
SMILES[C-]#[N+]c1cc(Oc2c(CC)ccc(CC3=NN(C)C(=O)C3)c2F)cc(C(F)F)c1
InChIInChI=1S/C21H18F3N3O2/c1-4-12-5-6-13(7-16-11-18(28)27(3)26-16)19(22)20(12)29-17-9-14(21(23)24)8-15(10-17)25-2/h5-6,8-10,21H,4,7,11H2,1,3H3
InChIKeyFLBXABLMTCFYIS-UHFFFAOYSA-N
MW401.39 g/mol
LogP5.43
Rot. Bonds6

About 5-[[3-[3-(difluoromethyl)-5-isocyanophenoxy]-4-ethyl-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one

5-[[3-[3-(difluoromethyl)-5-isocyanophenoxy]-4-ethyl-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one (PubChem CID 58403771) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 5-[[3-[3-(difluoromethyl)-5-isocyanophenoxy]-4-ethyl-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-[[3-[3-(difluoromethyl)-5-isocyanophenoxy]-4-ethyl-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one
PubChem CID58403771
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name5-[[3-[3-(difluoromethyl)-5-isocyanophenoxy]-4-ethyl-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one
SMILES[C-]#[N+]c1cc(Oc2c(CC)ccc(CC3=NN(C)C(=O)C3)c2F)cc(C(F)F)c1
InChIInChI=1S/C21H18F3N3O2/c1-4-12-5-6-13(7-16-11-18(28)27(3)26-16)19(22)20(12)29-17-9-14(21(23)24)8-15(10-17)25-2/h5-6,8-10,21H,4,7,11H2,1,3H3
InChIKeyFLBXABLMTCFYIS-UHFFFAOYSA-N
XLogP5.43
TPSA46.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.39
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-(difluoromethyl)-5-isocyanophenoxy]-4-ethyl-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one?
The IUPAC name of 5-[[3-[3-(difluoromethyl)-5-isocyanophenoxy]-4-ethyl-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one (CID 58403771) is 5-[[3-[3-(difluoromethyl)-5-isocyanophenoxy]-4-ethyl-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 5-[[3-[3-(difluoromethyl)-5-isocyanophenoxy]-4-ethyl-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one?
The canonical SMILES for 5-[[3-[3-(difluoromethyl)-5-isocyanophenoxy]-4-ethyl-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one is [C-]#[N+]c1cc(Oc2c(CC)ccc(CC3=NN(C)C(=O)C3)c2F)cc(C(F)F)c1.
What is the InChIKey of 5-[[3-[3-(difluoromethyl)-5-isocyanophenoxy]-4-ethyl-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one?
The InChIKey is FLBXABLMTCFYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-4-12-5-6-13(7-16-11-18(28)27(3)26-16)19(22)20(12)29-17-9-14(21(23)24)8-15(10-17)25-2/h5-6,8-10,21H,4,7,11H2,1,3H3.
What are the key properties of 5-[[3-[3-(difluoromethyl)-5-isocyanophenoxy]-4-ethyl-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one?
5-[[3-[3-(difluoromethyl)-5-isocyanophenoxy]-4-ethyl-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one has a molecular weight of 401.39 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[3-(difluoromethyl)-5-isocyanophenoxy]-4-ethyl-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 58403771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).