4-fluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline

C13H16FN3 — CID 66010551

IUPAC4-fluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline
SMILESCC(C)c1nn(C)cc1-c1cc(F)ccc1N
InChIInChI=1S/C13H16FN3/c1-8(2)13-11(7-17(3)16-13)10-6-9(14)4-5-12(10)15/h4-8H,15H2,1-3H3
InChIKeyHZEKQDOAOFMSFW-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.93
Rot. Bonds2

About 4-fluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline

4-fluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline (PubChem CID 66010551) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 4-fluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline.

Molecular Properties

Compound Name4-fluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline
PubChem CID66010551
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name4-fluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline
SMILESCC(C)c1nn(C)cc1-c1cc(F)ccc1N
InChIInChI=1S/C13H16FN3/c1-8(2)13-11(7-17(3)16-13)10-6-9(14)4-5-12(10)15/h4-8H,15H2,1-3H3
InChIKeyHZEKQDOAOFMSFW-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
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 4-fluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline?
The IUPAC name of 4-fluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline (CID 66010551) is 4-fluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline.
What is the SMILES notation for 4-fluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline?
The canonical SMILES for 4-fluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline is CC(C)c1nn(C)cc1-c1cc(F)ccc1N.
What is the InChIKey of 4-fluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline?
The InChIKey is HZEKQDOAOFMSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-8(2)13-11(7-17(3)16-13)10-6-9(14)4-5-12(10)15/h4-8H,15H2,1-3H3.
What are the key properties of 4-fluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline?
4-fluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline has a molecular weight of 233.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline is sourced from PubChem (CID 66010551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).