5-chloro-2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)aniline

C12H13ClFN3 — CID 114244089

IUPAC5-chloro-2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)aniline
SMILESCC(C)n1ncc(-c2ccc(Cl)cc2N)c1F
InChIInChI=1S/C12H13ClFN3/c1-7(2)17-12(14)10(6-16-17)9-4-3-8(13)5-11(9)15/h3-7H,15H2,1-2H3
InChIKeyCKVUVWASFFPLSS-UHFFFAOYSA-N
MW253.71 g/mol
LogP3.51
Rot. Bonds2

About 5-chloro-2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)aniline

5-chloro-2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)aniline (PubChem CID 114244089) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is 5-chloro-2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)aniline.

Molecular Properties

Compound Name5-chloro-2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)aniline
PubChem CID114244089
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC Name5-chloro-2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)aniline
SMILESCC(C)n1ncc(-c2ccc(Cl)cc2N)c1F
InChIInChI=1S/C12H13ClFN3/c1-7(2)17-12(14)10(6-16-17)9-4-3-8(13)5-11(9)15/h3-7H,15H2,1-2H3
InChIKeyCKVUVWASFFPLSS-UHFFFAOYSA-N
XLogP3.51
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 53.51
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 5-chloro-2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)aniline?
The IUPAC name of 5-chloro-2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)aniline (CID 114244089) is 5-chloro-2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)aniline.
What is the SMILES notation for 5-chloro-2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)aniline?
The canonical SMILES for 5-chloro-2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)aniline is CC(C)n1ncc(-c2ccc(Cl)cc2N)c1F.
What is the InChIKey of 5-chloro-2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)aniline?
The InChIKey is CKVUVWASFFPLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-7(2)17-12(14)10(6-16-17)9-4-3-8(13)5-11(9)15/h3-7H,15H2,1-2H3.
What are the key properties of 5-chloro-2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)aniline?
5-chloro-2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)aniline has a molecular weight of 253.71 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(5-fluoro-1-propan-2-ylpyrazol-4-yl)aniline is sourced from PubChem (CID 114244089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).