2-(3,5-diethyl-1-methylpyrazol-4-yl)-5-fluoroaniline

C14H18FN3 — CID 107627272

IUPAC2-(3,5-diethyl-1-methylpyrazol-4-yl)-5-fluoroaniline
SMILESCCc1nn(C)c(CC)c1-c1ccc(F)cc1N
InChIInChI=1S/C14H18FN3/c1-4-12-14(13(5-2)18(3)17-12)10-7-6-9(15)8-11(10)16/h6-8H,4-5,16H2,1-3H3
InChIKeyMALIDBUTDDCEDB-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.93
Rot. Bonds3

About 2-(3,5-diethyl-1-methylpyrazol-4-yl)-5-fluoroaniline

2-(3,5-diethyl-1-methylpyrazol-4-yl)-5-fluoroaniline (PubChem CID 107627272) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-(3,5-diethyl-1-methylpyrazol-4-yl)-5-fluoroaniline.

Molecular Properties

Compound Name2-(3,5-diethyl-1-methylpyrazol-4-yl)-5-fluoroaniline
PubChem CID107627272
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name2-(3,5-diethyl-1-methylpyrazol-4-yl)-5-fluoroaniline
SMILESCCc1nn(C)c(CC)c1-c1ccc(F)cc1N
InChIInChI=1S/C14H18FN3/c1-4-12-14(13(5-2)18(3)17-12)10-7-6-9(15)8-11(10)16/h6-8H,4-5,16H2,1-3H3
InChIKeyMALIDBUTDDCEDB-UHFFFAOYSA-N
XLogP2.93
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.93
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-(3,5-diethyl-1-methylpyrazol-4-yl)-5-fluoroaniline?
The IUPAC name of 2-(3,5-diethyl-1-methylpyrazol-4-yl)-5-fluoroaniline (CID 107627272) is 2-(3,5-diethyl-1-methylpyrazol-4-yl)-5-fluoroaniline.
What is the SMILES notation for 2-(3,5-diethyl-1-methylpyrazol-4-yl)-5-fluoroaniline?
The canonical SMILES for 2-(3,5-diethyl-1-methylpyrazol-4-yl)-5-fluoroaniline is CCc1nn(C)c(CC)c1-c1ccc(F)cc1N.
What is the InChIKey of 2-(3,5-diethyl-1-methylpyrazol-4-yl)-5-fluoroaniline?
The InChIKey is MALIDBUTDDCEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-4-12-14(13(5-2)18(3)17-12)10-7-6-9(15)8-11(10)16/h6-8H,4-5,16H2,1-3H3.
What are the key properties of 2-(3,5-diethyl-1-methylpyrazol-4-yl)-5-fluoroaniline?
2-(3,5-diethyl-1-methylpyrazol-4-yl)-5-fluoroaniline has a molecular weight of 247.32 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diethyl-1-methylpyrazol-4-yl)-5-fluoroaniline is sourced from PubChem (CID 107627272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).