3-[1-ethyl-5-(4-fluoro-2-nitrophenoxy)pyrazol-3-yl]benzonitrile

C18H13FN4O3 — CID 67111584

IUPAC3-[1-ethyl-5-(4-fluoro-2-nitrophenoxy)pyrazol-3-yl]benzonitrile
SMILESCCn1nc(-c2cccc(C#N)c2)cc1Oc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13FN4O3/c1-2-22-18(26-17-7-6-14(19)9-16(17)23(24)25)10-15(21-22)13-5-3-4-12(8-13)11-20/h3-10H,2H2,1H3
InChIKeyXBPGARZLMGQWRI-UHFFFAOYSA-N
MW352.33 g/mol
LogP4.28
Rot. Bonds5

About 3-[1-ethyl-5-(4-fluoro-2-nitrophenoxy)pyrazol-3-yl]benzonitrile

3-[1-ethyl-5-(4-fluoro-2-nitrophenoxy)pyrazol-3-yl]benzonitrile (PubChem CID 67111584) has the molecular formula C18H13FN4O3 and a molecular weight of 352.33 g/mol. Its IUPAC name is 3-[1-ethyl-5-(4-fluoro-2-nitrophenoxy)pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-ethyl-5-(4-fluoro-2-nitrophenoxy)pyrazol-3-yl]benzonitrile
PubChem CID67111584
Molecular FormulaC18H13FN4O3
Molecular Weight352.33 g/mol
Exact Mass352.10
IUPAC Name3-[1-ethyl-5-(4-fluoro-2-nitrophenoxy)pyrazol-3-yl]benzonitrile
SMILESCCn1nc(-c2cccc(C#N)c2)cc1Oc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13FN4O3/c1-2-22-18(26-17-7-6-14(19)9-16(17)23(24)25)10-15(21-22)13-5-3-4-12(8-13)11-20/h3-10H,2H2,1H3
InChIKeyXBPGARZLMGQWRI-UHFFFAOYSA-N
XLogP4.28
TPSA93.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 54.28
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'}

Analyze 3-[1-ethyl-5-(4-fluoro-2-nitrophenoxy)pyrazol-3-yl]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-5-(4-fluoro-2-nitrophenoxy)pyrazol-3-yl]benzonitrile?
The IUPAC name of 3-[1-ethyl-5-(4-fluoro-2-nitrophenoxy)pyrazol-3-yl]benzonitrile (CID 67111584) is 3-[1-ethyl-5-(4-fluoro-2-nitrophenoxy)pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-ethyl-5-(4-fluoro-2-nitrophenoxy)pyrazol-3-yl]benzonitrile?
The canonical SMILES for 3-[1-ethyl-5-(4-fluoro-2-nitrophenoxy)pyrazol-3-yl]benzonitrile is CCn1nc(-c2cccc(C#N)c2)cc1Oc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-[1-ethyl-5-(4-fluoro-2-nitrophenoxy)pyrazol-3-yl]benzonitrile?
The InChIKey is XBPGARZLMGQWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O3/c1-2-22-18(26-17-7-6-14(19)9-16(17)23(24)25)10-15(21-22)13-5-3-4-12(8-13)11-20/h3-10H,2H2,1H3.
What are the key properties of 3-[1-ethyl-5-(4-fluoro-2-nitrophenoxy)pyrazol-3-yl]benzonitrile?
3-[1-ethyl-5-(4-fluoro-2-nitrophenoxy)pyrazol-3-yl]benzonitrile has a molecular weight of 352.33 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-5-(4-fluoro-2-nitrophenoxy)pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 67111584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).