2-[4-(4-chloropyrazol-1-yl)-3-methylphenyl]ethanamine

C12H14ClN3 — CID 63815374

IUPAC2-[4-(4-chloropyrazol-1-yl)-3-methylphenyl]ethanamine
SMILESCc1cc(CCN)ccc1-n1cc(Cl)cn1
InChIInChI=1S/C12H14ClN3/c1-9-6-10(4-5-14)2-3-12(9)16-8-11(13)7-15-16/h2-3,6-8H,4-5,14H2,1H3
InChIKeyWTUMNTKQRMTAOF-UHFFFAOYSA-N
MW235.72 g/mol
LogP2.34
Rot. Bonds3

About 2-[4-(4-chloropyrazol-1-yl)-3-methylphenyl]ethanamine

2-[4-(4-chloropyrazol-1-yl)-3-methylphenyl]ethanamine (PubChem CID 63815374) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 2-[4-(4-chloropyrazol-1-yl)-3-methylphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(4-chloropyrazol-1-yl)-3-methylphenyl]ethanamine
PubChem CID63815374
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name2-[4-(4-chloropyrazol-1-yl)-3-methylphenyl]ethanamine
SMILESCc1cc(CCN)ccc1-n1cc(Cl)cn1
InChIInChI=1S/C12H14ClN3/c1-9-6-10(4-5-14)2-3-12(9)16-8-11(13)7-15-16/h2-3,6-8H,4-5,14H2,1H3
InChIKeyWTUMNTKQRMTAOF-UHFFFAOYSA-N
XLogP2.34
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloropyrazol-1-yl)-3-methylphenyl]ethanamine?
The IUPAC name of 2-[4-(4-chloropyrazol-1-yl)-3-methylphenyl]ethanamine (CID 63815374) is 2-[4-(4-chloropyrazol-1-yl)-3-methylphenyl]ethanamine.
What is the SMILES notation for 2-[4-(4-chloropyrazol-1-yl)-3-methylphenyl]ethanamine?
The canonical SMILES for 2-[4-(4-chloropyrazol-1-yl)-3-methylphenyl]ethanamine is Cc1cc(CCN)ccc1-n1cc(Cl)cn1.
What is the InChIKey of 2-[4-(4-chloropyrazol-1-yl)-3-methylphenyl]ethanamine?
The InChIKey is WTUMNTKQRMTAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-9-6-10(4-5-14)2-3-12(9)16-8-11(13)7-15-16/h2-3,6-8H,4-5,14H2,1H3.
What are the key properties of 2-[4-(4-chloropyrazol-1-yl)-3-methylphenyl]ethanamine?
2-[4-(4-chloropyrazol-1-yl)-3-methylphenyl]ethanamine has a molecular weight of 235.72 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloropyrazol-1-yl)-3-methylphenyl]ethanamine is sourced from PubChem (CID 63815374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).