2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-fluoroaniline

C14H18FN3 — CID 107627188

IUPAC2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-fluoroaniline
SMILESCn1cc(-c2ccc(F)cc2N)c(C(C)(C)C)n1
InChIInChI=1S/C14H18FN3/c1-14(2,3)13-11(8-18(4)17-13)10-6-5-9(15)7-12(10)16/h5-8H,16H2,1-4H3
InChIKeyPDZMQOMHMSCXQJ-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.11
Rot. Bonds1

About 2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-fluoroaniline

2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-fluoroaniline (PubChem CID 107627188) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-fluoroaniline.

Molecular Properties

Compound Name2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-fluoroaniline
PubChem CID107627188
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-fluoroaniline
SMILESCn1cc(-c2ccc(F)cc2N)c(C(C)(C)C)n1
InChIInChI=1S/C14H18FN3/c1-14(2,3)13-11(8-18(4)17-13)10-6-5-9(15)7-12(10)16/h5-8H,16H2,1-4H3
InChIKeyPDZMQOMHMSCXQJ-UHFFFAOYSA-N
XLogP3.11
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-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 2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-fluoroaniline?
The IUPAC name of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-fluoroaniline (CID 107627188) is 2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-fluoroaniline.
What is the SMILES notation for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-fluoroaniline?
The canonical SMILES for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-fluoroaniline is Cn1cc(-c2ccc(F)cc2N)c(C(C)(C)C)n1.
What is the InChIKey of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-fluoroaniline?
The InChIKey is PDZMQOMHMSCXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-14(2,3)13-11(8-18(4)17-13)10-6-5-9(15)7-12(10)16/h5-8H,16H2,1-4H3.
What are the key properties of 2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-fluoroaniline?
2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-fluoroaniline has a molecular weight of 247.32 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1-methylpyrazol-4-yl)-5-fluoroaniline is sourced from PubChem (CID 107627188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).