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

C13H16ClN3 — CID 81274679

IUPAC5-chloro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline
SMILESCC(C)c1nn(C)cc1-c1ccc(Cl)cc1N
InChIInChI=1S/C13H16ClN3/c1-8(2)13-11(7-17(3)16-13)10-5-4-9(14)6-12(10)15/h4-8H,15H2,1-3H3
InChIKeyFZSQEQRKXDJUAT-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.45
Rot. Bonds2

About 5-chloro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline

5-chloro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline (PubChem CID 81274679) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 5-chloro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline.

Molecular Properties

Compound Name5-chloro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline
PubChem CID81274679
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name5-chloro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline
SMILESCC(C)c1nn(C)cc1-c1ccc(Cl)cc1N
InChIInChI=1S/C13H16ClN3/c1-8(2)13-11(7-17(3)16-13)10-5-4-9(14)6-12(10)15/h4-8H,15H2,1-3H3
InChIKeyFZSQEQRKXDJUAT-UHFFFAOYSA-N
XLogP3.45
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-chloro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline?
The IUPAC name of 5-chloro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline (CID 81274679) is 5-chloro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline.
What is the SMILES notation for 5-chloro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline?
The canonical SMILES for 5-chloro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline is CC(C)c1nn(C)cc1-c1ccc(Cl)cc1N.
What is the InChIKey of 5-chloro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline?
The InChIKey is FZSQEQRKXDJUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-8(2)13-11(7-17(3)16-13)10-5-4-9(14)6-12(10)15/h4-8H,15H2,1-3H3.
What are the key properties of 5-chloro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline?
5-chloro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline has a molecular weight of 249.75 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)aniline is sourced from PubChem (CID 81274679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).