[4-(3-ethyl-1-methylpyrazol-4-yl)-3-fluorophenyl]methanamine

C13H16FN3 — CID 81442406

IUPAC[4-(3-ethyl-1-methylpyrazol-4-yl)-3-fluorophenyl]methanamine
SMILESCCc1nn(C)cc1-c1ccc(CN)cc1F
InChIInChI=1S/C13H16FN3/c1-3-13-11(8-17(2)16-13)10-5-4-9(7-15)6-12(10)14/h4-6,8H,3,7,15H2,1-2H3
InChIKeyVKHMAAJGDLIUTC-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.25
Rot. Bonds3

About [4-(3-ethyl-1-methylpyrazol-4-yl)-3-fluorophenyl]methanamine

[4-(3-ethyl-1-methylpyrazol-4-yl)-3-fluorophenyl]methanamine (PubChem CID 81442406) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is [4-(3-ethyl-1-methylpyrazol-4-yl)-3-fluorophenyl]methanamine.

Molecular Properties

Compound Name[4-(3-ethyl-1-methylpyrazol-4-yl)-3-fluorophenyl]methanamine
PubChem CID81442406
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name[4-(3-ethyl-1-methylpyrazol-4-yl)-3-fluorophenyl]methanamine
SMILESCCc1nn(C)cc1-c1ccc(CN)cc1F
InChIInChI=1S/C13H16FN3/c1-3-13-11(8-17(2)16-13)10-5-4-9(7-15)6-12(10)14/h4-6,8H,3,7,15H2,1-2H3
InChIKeyVKHMAAJGDLIUTC-UHFFFAOYSA-N
XLogP2.25
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(3-ethyl-1-methylpyrazol-4-yl)-3-fluorophenyl]methanamine?
The IUPAC name of [4-(3-ethyl-1-methylpyrazol-4-yl)-3-fluorophenyl]methanamine (CID 81442406) is [4-(3-ethyl-1-methylpyrazol-4-yl)-3-fluorophenyl]methanamine.
What is the SMILES notation for [4-(3-ethyl-1-methylpyrazol-4-yl)-3-fluorophenyl]methanamine?
The canonical SMILES for [4-(3-ethyl-1-methylpyrazol-4-yl)-3-fluorophenyl]methanamine is CCc1nn(C)cc1-c1ccc(CN)cc1F.
What is the InChIKey of [4-(3-ethyl-1-methylpyrazol-4-yl)-3-fluorophenyl]methanamine?
The InChIKey is VKHMAAJGDLIUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-3-13-11(8-17(2)16-13)10-5-4-9(7-15)6-12(10)14/h4-6,8H,3,7,15H2,1-2H3.
What are the key properties of [4-(3-ethyl-1-methylpyrazol-4-yl)-3-fluorophenyl]methanamine?
[4-(3-ethyl-1-methylpyrazol-4-yl)-3-fluorophenyl]methanamine has a molecular weight of 233.29 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethyl-1-methylpyrazol-4-yl)-3-fluorophenyl]methanamine is sourced from PubChem (CID 81442406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).