4-fluoro-2-[1-(2-methoxyethyl)pyrazol-4-yl]aniline

C12H14FN3O — CID 171116020

IUPAC4-fluoro-2-[1-(2-methoxyethyl)pyrazol-4-yl]aniline
SMILESCOCCn1cc(-c2cc(F)ccc2N)cn1
InChIInChI=1S/C12H14FN3O/c1-17-5-4-16-8-9(7-15-16)11-6-10(13)2-3-12(11)14/h2-3,6-8H,4-5,14H2,1H3
InChIKeyDNRGWSAITFNYBC-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.92
Rot. Bonds4

About 4-fluoro-2-[1-(2-methoxyethyl)pyrazol-4-yl]aniline

4-fluoro-2-[1-(2-methoxyethyl)pyrazol-4-yl]aniline (PubChem CID 171116020) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 4-fluoro-2-[1-(2-methoxyethyl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[1-(2-methoxyethyl)pyrazol-4-yl]aniline
PubChem CID171116020
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name4-fluoro-2-[1-(2-methoxyethyl)pyrazol-4-yl]aniline
SMILESCOCCn1cc(-c2cc(F)ccc2N)cn1
InChIInChI=1S/C12H14FN3O/c1-17-5-4-16-8-9(7-15-16)11-6-10(13)2-3-12(11)14/h2-3,6-8H,4-5,14H2,1H3
InChIKeyDNRGWSAITFNYBC-UHFFFAOYSA-N
XLogP1.92
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-fluoro-2-[1-(2-methoxyethyl)pyrazol-4-yl]aniline 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 4-fluoro-2-[1-(2-methoxyethyl)pyrazol-4-yl]aniline?
The IUPAC name of 4-fluoro-2-[1-(2-methoxyethyl)pyrazol-4-yl]aniline (CID 171116020) is 4-fluoro-2-[1-(2-methoxyethyl)pyrazol-4-yl]aniline.
What is the SMILES notation for 4-fluoro-2-[1-(2-methoxyethyl)pyrazol-4-yl]aniline?
The canonical SMILES for 4-fluoro-2-[1-(2-methoxyethyl)pyrazol-4-yl]aniline is COCCn1cc(-c2cc(F)ccc2N)cn1.
What is the InChIKey of 4-fluoro-2-[1-(2-methoxyethyl)pyrazol-4-yl]aniline?
The InChIKey is DNRGWSAITFNYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-17-5-4-16-8-9(7-15-16)11-6-10(13)2-3-12(11)14/h2-3,6-8H,4-5,14H2,1H3.
What are the key properties of 4-fluoro-2-[1-(2-methoxyethyl)pyrazol-4-yl]aniline?
4-fluoro-2-[1-(2-methoxyethyl)pyrazol-4-yl]aniline has a molecular weight of 235.26 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[1-(2-methoxyethyl)pyrazol-4-yl]aniline is sourced from PubChem (CID 171116020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).