4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluoroaniline

C14H18FN3 — CID 82692094

IUPAC4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluoroaniline
SMILESCCc1cc(CC)n(Cc2ccc(N)cc2F)n1
InChIInChI=1S/C14H18FN3/c1-3-12-8-13(4-2)18(17-12)9-10-5-6-11(16)7-14(10)15/h5-8H,3-4,9,16H2,1-2H3
InChIKeyAMPLLPBIGGRZIW-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.78
Rot. Bonds4

About 4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluoroaniline

4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluoroaniline (PubChem CID 82692094) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluoroaniline
PubChem CID82692094
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluoroaniline
SMILESCCc1cc(CC)n(Cc2ccc(N)cc2F)n1
InChIInChI=1S/C14H18FN3/c1-3-12-8-13(4-2)18(17-12)9-10-5-6-11(16)7-14(10)15/h5-8H,3-4,9,16H2,1-2H3
InChIKeyAMPLLPBIGGRZIW-UHFFFAOYSA-N
XLogP2.78
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluoroaniline 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-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluoroaniline?
The IUPAC name of 4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluoroaniline (CID 82692094) is 4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluoroaniline?
The canonical SMILES for 4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluoroaniline is CCc1cc(CC)n(Cc2ccc(N)cc2F)n1.
What is the InChIKey of 4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluoroaniline?
The InChIKey is AMPLLPBIGGRZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-3-12-8-13(4-2)18(17-12)9-10-5-6-11(16)7-14(10)15/h5-8H,3-4,9,16H2,1-2H3.
What are the key properties of 4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluoroaniline?
4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluoroaniline has a molecular weight of 247.32 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluoroaniline is sourced from PubChem (CID 82692094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).