1-ethyl-5-(4-fluorophenoxy)-3-(3-isocyanophenyl)pyrazole

C18H14FN3O — CID 123834880

IUPAC1-ethyl-5-(4-fluorophenoxy)-3-(3-isocyanophenyl)pyrazole
SMILES[C-]#[N+]c1cccc(-c2cc(Oc3ccc(F)cc3)n(CC)n2)c1
InChIInChI=1S/C18H14FN3O/c1-3-22-18(23-16-9-7-14(19)8-10-16)12-17(21-22)13-5-4-6-15(11-13)20-2/h4-12H,3H2,1H3
InChIKeyIINZTYHGGHTDDF-UHFFFAOYSA-N
MW307.33 g/mol
LogP5.05
Rot. Bonds4

About 1-ethyl-5-(4-fluorophenoxy)-3-(3-isocyanophenyl)pyrazole

1-ethyl-5-(4-fluorophenoxy)-3-(3-isocyanophenyl)pyrazole (PubChem CID 123834880) has the molecular formula C18H14FN3O and a molecular weight of 307.33 g/mol. Its IUPAC name is 1-ethyl-5-(4-fluorophenoxy)-3-(3-isocyanophenyl)pyrazole.

Molecular Properties

Compound Name1-ethyl-5-(4-fluorophenoxy)-3-(3-isocyanophenyl)pyrazole
PubChem CID123834880
Molecular FormulaC18H14FN3O
Molecular Weight307.33 g/mol
Exact Mass307.11
IUPAC Name1-ethyl-5-(4-fluorophenoxy)-3-(3-isocyanophenyl)pyrazole
SMILES[C-]#[N+]c1cccc(-c2cc(Oc3ccc(F)cc3)n(CC)n2)c1
InChIInChI=1S/C18H14FN3O/c1-3-22-18(23-16-9-7-14(19)8-10-16)12-17(21-22)13-5-4-6-15(11-13)20-2/h4-12H,3H2,1H3
InChIKeyIINZTYHGGHTDDF-UHFFFAOYSA-N
XLogP5.05
TPSA31.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.33
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-ethyl-5-(4-fluorophenoxy)-3-(3-isocyanophenyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-tert-butylphenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole
CID 162588942
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-5-(3-isocyanophenyl)pyrazole
CID 58757359
5-(3-bromophenyl)-2-ethyl-1H-pyrazol-3-one;3-(3-bromophenyl)-1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazole;1-fluoro-4-(trifluoromethyl)benzene
CID 158448887
3-[1-ethyl-5-(4-fluoro-2-nitrophenoxy)pyrazol-3-yl]benzonitrile
CID 67111584
1-ethyl-3-(3-fluorophenyl)pyrazol-5-amine
CID 61265903
N-[2-[3-[5-(4-acetylphenoxy)-1-ethylpyrazol-3-yl]phenyl]propan-2-yl]ethanesulfonamide
CID 71274669
N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclobutyl]ethanesulfonamide
CID 71274732
3-[1-ethyl-3-(4-fluorophenoxy)pyrazol-5-yl]benzonitrile
CID 67111062
2-ethyl-5-(3-isocyanophenyl)-1H-pyrazol-3-one
CID 123912476
N-[[1-[3-(1-ethyl-5-pyridin-4-yloxypyrazol-3-yl)phenyl]cyclopropyl]methyl]-4,4,4-trifluorobutan-1-amine
CID 123780885
1-cyclobutyl-N-[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]methanesulfonamide
CID 52913598
N-[[1-[3-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]phenyl]cyclopropyl]sulfamoyl]cyclopentanamine
CID 52913482

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(4-fluorophenoxy)-3-(3-isocyanophenyl)pyrazole?
The IUPAC name of 1-ethyl-5-(4-fluorophenoxy)-3-(3-isocyanophenyl)pyrazole (CID 123834880) is 1-ethyl-5-(4-fluorophenoxy)-3-(3-isocyanophenyl)pyrazole.
What is the SMILES notation for 1-ethyl-5-(4-fluorophenoxy)-3-(3-isocyanophenyl)pyrazole?
The canonical SMILES for 1-ethyl-5-(4-fluorophenoxy)-3-(3-isocyanophenyl)pyrazole is [C-]#[N+]c1cccc(-c2cc(Oc3ccc(F)cc3)n(CC)n2)c1.
What is the InChIKey of 1-ethyl-5-(4-fluorophenoxy)-3-(3-isocyanophenyl)pyrazole?
The InChIKey is IINZTYHGGHTDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O/c1-3-22-18(23-16-9-7-14(19)8-10-16)12-17(21-22)13-5-4-6-15(11-13)20-2/h4-12H,3H2,1H3.
What are the key properties of 1-ethyl-5-(4-fluorophenoxy)-3-(3-isocyanophenyl)pyrazole?
1-ethyl-5-(4-fluorophenoxy)-3-(3-isocyanophenyl)pyrazole has a molecular weight of 307.33 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(4-fluorophenoxy)-3-(3-isocyanophenyl)pyrazole is sourced from PubChem (CID 123834880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).