(2S)-1-(4-bromophenoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol

C14H18BrN3O2 — CID 94200272

IUPAC(2S)-1-(4-bromophenoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol
SMILESO[C@@H](CNCCn1cccn1)COc1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3O2/c15-12-2-4-14(5-3-12)20-11-13(19)10-16-7-9-18-8-1-6-17-18/h1-6,8,13,16,19H,7,9-11H2/t13-/m0/s1
InChIKeyXTLRNHZNSCUHRZ-ZDUSSCGKSA-N
MW340.22 g/mol
LogP1.68
Rot. Bonds8

About (2S)-1-(4-bromophenoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol

(2S)-1-(4-bromophenoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol (PubChem CID 94200272) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is (2S)-1-(4-bromophenoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-bromophenoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol
PubChem CID94200272
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name(2S)-1-(4-bromophenoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol
SMILESO[C@@H](CNCCn1cccn1)COc1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3O2/c15-12-2-4-14(5-3-12)20-11-13(19)10-16-7-9-18-8-1-6-17-18/h1-6,8,13,16,19H,7,9-11H2/t13-/m0/s1
InChIKeyXTLRNHZNSCUHRZ-ZDUSSCGKSA-N
XLogP1.68
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol
CID 95352501
1-(2-chlorophenoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol
CID 61462609
1-ethoxy-3-(2-pyrazol-1-ylethylamino)propan-2-ol
CID 63932971
1-(2-butoxyethoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol
CID 61462857
1-(4-bromophenoxy)-3-[2-(1-methylpyrazol-4-yl)ethylamino]propan-2-ol
CID 80683818
1-(4-bromophenoxy)-3-(2-ethoxyethylamino)propan-2-ol
CID 54938591
1-[2-(4-bromophenoxy)ethyl]pyrazole
CID 46739423
1-(2-fluorophenoxy)-3-(3-pyrazol-1-ylpropylamino)propan-2-ol
CID 115579730
1-(4-bromophenoxy)-3-[(1-methylpyrazol-4-yl)methylamino]propan-2-ol
CID 61349091
1-(benzylamino)-3-(4-bromophenoxy)propan-2-ol
CID 10359618
1-[benzyl(methyl)amino]-3-[4-[(2-pyrazol-1-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45241369
(2S)-1-(4-chlorophenoxy)-3-[2-(4-methylpyrazol-1-yl)ethylamino]propan-2-ol
CID 95349657

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromophenoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol?
The IUPAC name of (2S)-1-(4-bromophenoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol (CID 94200272) is (2S)-1-(4-bromophenoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-bromophenoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol?
The canonical SMILES for (2S)-1-(4-bromophenoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol is O[C@@H](CNCCn1cccn1)COc1ccc(Br)cc1.
What is the InChIKey of (2S)-1-(4-bromophenoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol?
The InChIKey is XTLRNHZNSCUHRZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c15-12-2-4-14(5-3-12)20-11-13(19)10-16-7-9-18-8-1-6-17-18/h1-6,8,13,16,19H,7,9-11H2/t13-/m0/s1.
What are the key properties of (2S)-1-(4-bromophenoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol?
(2S)-1-(4-bromophenoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol has a molecular weight of 340.22 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromophenoxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol is sourced from PubChem (CID 94200272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).