1-[3-chloro-2-(4-methylpyrazol-1-yl)phenyl]propan-2-amine

C13H16ClN3 — CID 114070167

IUPAC1-[3-chloro-2-(4-methylpyrazol-1-yl)phenyl]propan-2-amine
SMILESCc1cnn(-c2c(Cl)cccc2CC(C)N)c1
InChIInChI=1S/C13H16ClN3/c1-9-7-16-17(8-9)13-11(6-10(2)15)4-3-5-12(13)14/h3-5,7-8,10H,6,15H2,1-2H3
InChIKeyIZSNYAGHTQBKNP-UHFFFAOYSA-N
MW249.75 g/mol
LogP2.72
Rot. Bonds3

About 1-[3-chloro-2-(4-methylpyrazol-1-yl)phenyl]propan-2-amine

1-[3-chloro-2-(4-methylpyrazol-1-yl)phenyl]propan-2-amine (PubChem CID 114070167) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 1-[3-chloro-2-(4-methylpyrazol-1-yl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-2-(4-methylpyrazol-1-yl)phenyl]propan-2-amine
PubChem CID114070167
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name1-[3-chloro-2-(4-methylpyrazol-1-yl)phenyl]propan-2-amine
SMILESCc1cnn(-c2c(Cl)cccc2CC(C)N)c1
InChIInChI=1S/C13H16ClN3/c1-9-7-16-17(8-9)13-11(6-10(2)15)4-3-5-12(13)14/h3-5,7-8,10H,6,15H2,1-2H3
InChIKeyIZSNYAGHTQBKNP-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(4-methylpyrazol-1-yl)phenyl]propan-2-amine?
The IUPAC name of 1-[3-chloro-2-(4-methylpyrazol-1-yl)phenyl]propan-2-amine (CID 114070167) is 1-[3-chloro-2-(4-methylpyrazol-1-yl)phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-chloro-2-(4-methylpyrazol-1-yl)phenyl]propan-2-amine?
The canonical SMILES for 1-[3-chloro-2-(4-methylpyrazol-1-yl)phenyl]propan-2-amine is Cc1cnn(-c2c(Cl)cccc2CC(C)N)c1.
What is the InChIKey of 1-[3-chloro-2-(4-methylpyrazol-1-yl)phenyl]propan-2-amine?
The InChIKey is IZSNYAGHTQBKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-9-7-16-17(8-9)13-11(6-10(2)15)4-3-5-12(13)14/h3-5,7-8,10H,6,15H2,1-2H3.
What are the key properties of 1-[3-chloro-2-(4-methylpyrazol-1-yl)phenyl]propan-2-amine?
1-[3-chloro-2-(4-methylpyrazol-1-yl)phenyl]propan-2-amine has a molecular weight of 249.75 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(4-methylpyrazol-1-yl)phenyl]propan-2-amine is sourced from PubChem (CID 114070167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).