1-(4-bromopyrazol-1-yl)-1-(1-hydroxyethylamino)propan-2-ol

C8H14BrN3O2 — CID 123167308

IUPAC1-(4-bromopyrazol-1-yl)-1-(1-hydroxyethylamino)propan-2-ol
SMILESCC(O)NC(C(C)O)n1cc(Br)cn1
InChIInChI=1S/C8H14BrN3O2/c1-5(13)8(11-6(2)14)12-4-7(9)3-10-12/h3-6,8,11,13-14H,1-2H3
InChIKeyYLOCWCFIELWLLY-UHFFFAOYSA-N
MW264.12 g/mol
LogP0.45
Rot. Bonds4

About 1-(4-bromopyrazol-1-yl)-1-(1-hydroxyethylamino)propan-2-ol

1-(4-bromopyrazol-1-yl)-1-(1-hydroxyethylamino)propan-2-ol (PubChem CID 123167308) has the molecular formula C8H14BrN3O2 and a molecular weight of 264.12 g/mol. Its IUPAC name is 1-(4-bromopyrazol-1-yl)-1-(1-hydroxyethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromopyrazol-1-yl)-1-(1-hydroxyethylamino)propan-2-ol
PubChem CID123167308
Molecular FormulaC8H14BrN3O2
Molecular Weight264.12 g/mol
Exact Mass263.03
IUPAC Name1-(4-bromopyrazol-1-yl)-1-(1-hydroxyethylamino)propan-2-ol
SMILESCC(O)NC(C(C)O)n1cc(Br)cn1
InChIInChI=1S/C8H14BrN3O2/c1-5(13)8(11-6(2)14)12-4-7(9)3-10-12/h3-6,8,11,13-14H,1-2H3
InChIKeyYLOCWCFIELWLLY-UHFFFAOYSA-N
XLogP0.45
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.12
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromopyrazol-1-yl)-1-(1-hydroxyethylamino)propan-2-ol?
The IUPAC name of 1-(4-bromopyrazol-1-yl)-1-(1-hydroxyethylamino)propan-2-ol (CID 123167308) is 1-(4-bromopyrazol-1-yl)-1-(1-hydroxyethylamino)propan-2-ol.
What is the SMILES notation for 1-(4-bromopyrazol-1-yl)-1-(1-hydroxyethylamino)propan-2-ol?
The canonical SMILES for 1-(4-bromopyrazol-1-yl)-1-(1-hydroxyethylamino)propan-2-ol is CC(O)NC(C(C)O)n1cc(Br)cn1.
What is the InChIKey of 1-(4-bromopyrazol-1-yl)-1-(1-hydroxyethylamino)propan-2-ol?
The InChIKey is YLOCWCFIELWLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3O2/c1-5(13)8(11-6(2)14)12-4-7(9)3-10-12/h3-6,8,11,13-14H,1-2H3.
What are the key properties of 1-(4-bromopyrazol-1-yl)-1-(1-hydroxyethylamino)propan-2-ol?
1-(4-bromopyrazol-1-yl)-1-(1-hydroxyethylamino)propan-2-ol has a molecular weight of 264.12 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromopyrazol-1-yl)-1-(1-hydroxyethylamino)propan-2-ol is sourced from PubChem (CID 123167308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).