2-chloro-5-fluoro-3-(1-propan-2-ylpyrazol-3-yl)aniline

C12H13ClFN3 — CID 141300014

IUPAC2-chloro-5-fluoro-3-(1-propan-2-ylpyrazol-3-yl)aniline
SMILESCC(C)n1ccc(-c2cc(F)cc(N)c2Cl)n1
InChIInChI=1S/C12H13ClFN3/c1-7(2)17-4-3-11(16-17)9-5-8(14)6-10(15)12(9)13/h3-7H,15H2,1-2H3
InChIKeyTWJBYZJKXXBMAV-UHFFFAOYSA-N
MW253.71 g/mol
LogP3.51
Rot. Bonds2

About 2-chloro-5-fluoro-3-(1-propan-2-ylpyrazol-3-yl)aniline

2-chloro-5-fluoro-3-(1-propan-2-ylpyrazol-3-yl)aniline (PubChem CID 141300014) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is 2-chloro-5-fluoro-3-(1-propan-2-ylpyrazol-3-yl)aniline.

Molecular Properties

Compound Name2-chloro-5-fluoro-3-(1-propan-2-ylpyrazol-3-yl)aniline
PubChem CID141300014
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC Name2-chloro-5-fluoro-3-(1-propan-2-ylpyrazol-3-yl)aniline
SMILESCC(C)n1ccc(-c2cc(F)cc(N)c2Cl)n1
InChIInChI=1S/C12H13ClFN3/c1-7(2)17-4-3-11(16-17)9-5-8(14)6-10(15)12(9)13/h3-7H,15H2,1-2H3
InChIKeyTWJBYZJKXXBMAV-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 2-chloro-5-fluoro-3-(1-propan-2-ylpyrazol-3-yl)aniline?
The IUPAC name of 2-chloro-5-fluoro-3-(1-propan-2-ylpyrazol-3-yl)aniline (CID 141300014) is 2-chloro-5-fluoro-3-(1-propan-2-ylpyrazol-3-yl)aniline.
What is the SMILES notation for 2-chloro-5-fluoro-3-(1-propan-2-ylpyrazol-3-yl)aniline?
The canonical SMILES for 2-chloro-5-fluoro-3-(1-propan-2-ylpyrazol-3-yl)aniline is CC(C)n1ccc(-c2cc(F)cc(N)c2Cl)n1.
What is the InChIKey of 2-chloro-5-fluoro-3-(1-propan-2-ylpyrazol-3-yl)aniline?
The InChIKey is TWJBYZJKXXBMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-7(2)17-4-3-11(16-17)9-5-8(14)6-10(15)12(9)13/h3-7H,15H2,1-2H3.
What are the key properties of 2-chloro-5-fluoro-3-(1-propan-2-ylpyrazol-3-yl)aniline?
2-chloro-5-fluoro-3-(1-propan-2-ylpyrazol-3-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 2-chloro-5-fluoro-3-(1-propan-2-ylpyrazol-3-yl)aniline is sourced from PubChem (CID 141300014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).