2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine

C13H16ClN3 — CID 63816940

IUPAC2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine
SMILESCc1nn(-c2ccccc2CCN)c(C)c1Cl
InChIInChI=1S/C13H16ClN3/c1-9-13(14)10(2)17(16-9)12-6-4-3-5-11(12)7-8-15/h3-6H,7-8,15H2,1-2H3
InChIKeyDSVFWLVWKWZLNO-UHFFFAOYSA-N
MW249.75 g/mol
LogP2.64
Rot. Bonds3

About 2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine

2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine (PubChem CID 63816940) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine
PubChem CID63816940
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine
SMILESCc1nn(-c2ccccc2CCN)c(C)c1Cl
InChIInChI=1S/C13H16ClN3/c1-9-13(14)10(2)17(16-9)12-6-4-3-5-11(12)7-8-15/h3-6H,7-8,15H2,1-2H3
InChIKeyDSVFWLVWKWZLNO-UHFFFAOYSA-N
XLogP2.64
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine?
The IUPAC name of 2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine (CID 63816940) is 2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for 2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine?
The canonical SMILES for 2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine is Cc1nn(-c2ccccc2CCN)c(C)c1Cl.
What is the InChIKey of 2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine?
The InChIKey is DSVFWLVWKWZLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-9-13(14)10(2)17(16-9)12-6-4-3-5-11(12)7-8-15/h3-6H,7-8,15H2,1-2H3.
What are the key properties of 2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine?
2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine has a molecular weight of 249.75 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 63816940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).