1-[1-(4-bromopyrazol-1-yl)propan-2-ylamino]-2-thiophen-2-ylpropan-2-ol

C13H18BrN3OS — CID 75428276

IUPAC1-[1-(4-bromopyrazol-1-yl)propan-2-ylamino]-2-thiophen-2-ylpropan-2-ol
SMILESCC(Cn1cc(Br)cn1)NCC(C)(O)c1cccs1
InChIInChI=1S/C13H18BrN3OS/c1-10(7-17-8-11(14)6-16-17)15-9-13(2,18)12-4-3-5-19-12/h3-6,8,10,15,18H,7,9H2,1-2H3
InChIKeyRWWYDNZVHVIRRM-UHFFFAOYSA-N
MW344.28 g/mol
LogP2.59
Rot. Bonds6

About 1-[1-(4-bromopyrazol-1-yl)propan-2-ylamino]-2-thiophen-2-ylpropan-2-ol

1-[1-(4-bromopyrazol-1-yl)propan-2-ylamino]-2-thiophen-2-ylpropan-2-ol (PubChem CID 75428276) has the molecular formula C13H18BrN3OS and a molecular weight of 344.28 g/mol. Its IUPAC name is 1-[1-(4-bromopyrazol-1-yl)propan-2-ylamino]-2-thiophen-2-ylpropan-2-ol.

Molecular Properties

Compound Name1-[1-(4-bromopyrazol-1-yl)propan-2-ylamino]-2-thiophen-2-ylpropan-2-ol
PubChem CID75428276
Molecular FormulaC13H18BrN3OS
Molecular Weight344.28 g/mol
Exact Mass343.04
IUPAC Name1-[1-(4-bromopyrazol-1-yl)propan-2-ylamino]-2-thiophen-2-ylpropan-2-ol
SMILESCC(Cn1cc(Br)cn1)NCC(C)(O)c1cccs1
InChIInChI=1S/C13H18BrN3OS/c1-10(7-17-8-11(14)6-16-17)15-9-13(2,18)12-4-3-5-19-12/h3-6,8,10,15,18H,7,9H2,1-2H3
InChIKeyRWWYDNZVHVIRRM-UHFFFAOYSA-N
XLogP2.59
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromopyrazol-1-yl)propan-2-ylamino]-2-thiophen-2-ylpropan-2-ol?
The IUPAC name of 1-[1-(4-bromopyrazol-1-yl)propan-2-ylamino]-2-thiophen-2-ylpropan-2-ol (CID 75428276) is 1-[1-(4-bromopyrazol-1-yl)propan-2-ylamino]-2-thiophen-2-ylpropan-2-ol.
What is the SMILES notation for 1-[1-(4-bromopyrazol-1-yl)propan-2-ylamino]-2-thiophen-2-ylpropan-2-ol?
The canonical SMILES for 1-[1-(4-bromopyrazol-1-yl)propan-2-ylamino]-2-thiophen-2-ylpropan-2-ol is CC(Cn1cc(Br)cn1)NCC(C)(O)c1cccs1.
What is the InChIKey of 1-[1-(4-bromopyrazol-1-yl)propan-2-ylamino]-2-thiophen-2-ylpropan-2-ol?
The InChIKey is RWWYDNZVHVIRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS/c1-10(7-17-8-11(14)6-16-17)15-9-13(2,18)12-4-3-5-19-12/h3-6,8,10,15,18H,7,9H2,1-2H3.
What are the key properties of 1-[1-(4-bromopyrazol-1-yl)propan-2-ylamino]-2-thiophen-2-ylpropan-2-ol?
1-[1-(4-bromopyrazol-1-yl)propan-2-ylamino]-2-thiophen-2-ylpropan-2-ol has a molecular weight of 344.28 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromopyrazol-1-yl)propan-2-ylamino]-2-thiophen-2-ylpropan-2-ol is sourced from PubChem (CID 75428276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).