(1S)-1-[4-(4-chloropyrazol-1-yl)phenyl]ethanamine

C11H12ClN3 — CID 78937576

IUPAC(1S)-1-[4-(4-chloropyrazol-1-yl)phenyl]ethanamine
SMILESC[C@H](N)c1ccc(-n2cc(Cl)cn2)cc1
InChIInChI=1S/C11H12ClN3/c1-8(13)9-2-4-11(5-3-9)15-7-10(12)6-14-15/h2-8H,13H2,1H3/t8-/m0/s1
InChIKeyZNPHONSLHQYWQZ-QMMMGPOBSA-N
MW221.69 g/mol
LogP2.55
Rot. Bonds2

About (1S)-1-[4-(4-chloropyrazol-1-yl)phenyl]ethanamine

(1S)-1-[4-(4-chloropyrazol-1-yl)phenyl]ethanamine (PubChem CID 78937576) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is (1S)-1-[4-(4-chloropyrazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-(4-chloropyrazol-1-yl)phenyl]ethanamine
PubChem CID78937576
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name(1S)-1-[4-(4-chloropyrazol-1-yl)phenyl]ethanamine
SMILESC[C@H](N)c1ccc(-n2cc(Cl)cn2)cc1
InChIInChI=1S/C11H12ClN3/c1-8(13)9-2-4-11(5-3-9)15-7-10(12)6-14-15/h2-8H,13H2,1H3/t8-/m0/s1
InChIKeyZNPHONSLHQYWQZ-QMMMGPOBSA-N
XLogP2.55
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4-chloropyrazol-1-yl)phenyl]ethanamine?
The IUPAC name of (1S)-1-[4-(4-chloropyrazol-1-yl)phenyl]ethanamine (CID 78937576) is (1S)-1-[4-(4-chloropyrazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-(4-chloropyrazol-1-yl)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-(4-chloropyrazol-1-yl)phenyl]ethanamine is C[C@H](N)c1ccc(-n2cc(Cl)cn2)cc1.
What is the InChIKey of (1S)-1-[4-(4-chloropyrazol-1-yl)phenyl]ethanamine?
The InChIKey is ZNPHONSLHQYWQZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12ClN3/c1-8(13)9-2-4-11(5-3-9)15-7-10(12)6-14-15/h2-8H,13H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-[4-(4-chloropyrazol-1-yl)phenyl]ethanamine?
(1S)-1-[4-(4-chloropyrazol-1-yl)phenyl]ethanamine has a molecular weight of 221.69 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(4-chloropyrazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 78937576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).