1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanol

C11H17BrN2O3 — CID 103547630

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanol
SMILESCC(C)n1ncc(Br)c1C(O)CC1OCCO1
InChIInChI=1S/C11H17BrN2O3/c1-7(2)14-11(8(12)6-13-14)9(15)5-10-16-3-4-17-10/h6-7,9-10,15H,3-5H2,1-2H3
InChIKeyXEZMJCCTKOOIDK-UHFFFAOYSA-N
MW305.17 g/mol
LogP2.02
Rot. Bonds4

About 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanol

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanol (PubChem CID 103547630) has the molecular formula C11H17BrN2O3 and a molecular weight of 305.17 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanol.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanol
PubChem CID103547630
Molecular FormulaC11H17BrN2O3
Molecular Weight305.17 g/mol
Exact Mass304.04
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanol
SMILESCC(C)n1ncc(Br)c1C(O)CC1OCCO1
InChIInChI=1S/C11H17BrN2O3/c1-7(2)14-11(8(12)6-13-14)9(15)5-10-16-3-4-17-10/h6-7,9-10,15H,3-5H2,1-2H3
InChIKeyXEZMJCCTKOOIDK-UHFFFAOYSA-N
XLogP2.02
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-cyclopentylethanol
CID 115835453
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-phenylethanol
CID 114635561
2-(4-bromophenyl)-1-(4-bromo-1-propan-2-ylpyrazol-5-yl)ethanol
CID 114642929
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)pentan-1-ol
CID 114635608
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)hexan-1-ol
CID 114635708
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-(4-methylphenyl)propan-1-ol
CID 105128368
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)butane-1,2-diol
CID 103454535
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 105042381
6-bicyclo[3.1.0]hexanyl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methanol
CID 115835341
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,3-dimethylbutan-1-ol
CID 115835347
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylbutane-1,2-diol
CID 103456487
N-[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(oxan-2-yl)ethyl]propan-1-amine
CID 114660474

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanol?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanol (CID 103547630) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanol.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanol?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanol is CC(C)n1ncc(Br)c1C(O)CC1OCCO1.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanol?
The InChIKey is XEZMJCCTKOOIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O3/c1-7(2)14-11(8(12)6-13-14)9(15)5-10-16-3-4-17-10/h6-7,9-10,15H,3-5H2,1-2H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanol?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanol has a molecular weight of 305.17 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanol is sourced from PubChem (CID 103547630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).