2-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-fluoroaniline

C13H16FN3 — CID 107627143

IUPAC2-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-fluoroaniline
SMILESCCn1nc(C)c(-c2ccc(F)cc2N)c1C
InChIInChI=1S/C13H16FN3/c1-4-17-9(3)13(8(2)16-17)11-6-5-10(14)7-12(11)15/h5-7H,4,15H2,1-3H3
InChIKeyDAMWATUECUZIKM-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.91
Rot. Bonds2

About 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-fluoroaniline

2-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-fluoroaniline (PubChem CID 107627143) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-fluoroaniline.

Molecular Properties

Compound Name2-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-fluoroaniline
PubChem CID107627143
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name2-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-fluoroaniline
SMILESCCn1nc(C)c(-c2ccc(F)cc2N)c1C
InChIInChI=1S/C13H16FN3/c1-4-17-9(3)13(8(2)16-17)11-6-5-10(14)7-12(11)15/h5-7H,4,15H2,1-3H3
InChIKeyDAMWATUECUZIKM-UHFFFAOYSA-N
XLogP2.91
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-fluoroaniline?
The IUPAC name of 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-fluoroaniline (CID 107627143) is 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-fluoroaniline.
What is the SMILES notation for 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-fluoroaniline?
The canonical SMILES for 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-fluoroaniline is CCn1nc(C)c(-c2ccc(F)cc2N)c1C.
What is the InChIKey of 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-fluoroaniline?
The InChIKey is DAMWATUECUZIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-4-17-9(3)13(8(2)16-17)11-6-5-10(14)7-12(11)15/h5-7H,4,15H2,1-3H3.
What are the key properties of 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-fluoroaniline?
2-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-fluoroaniline has a molecular weight of 233.29 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-fluoroaniline is sourced from PubChem (CID 107627143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).