1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(oxolan-3-yl)ethanol

C12H19ClN2O2 — CID 114638462

IUPAC1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(oxolan-3-yl)ethanol
SMILESCC(C)n1ncc(Cl)c1C(C)(O)C1CCOC1
InChIInChI=1S/C12H19ClN2O2/c1-8(2)15-11(10(13)6-14-15)12(3,16)9-4-5-17-7-9/h6,8-9,16H,4-5,7H2,1-3H3
InChIKeyLGEOVXTUOZLIBJ-UHFFFAOYSA-N
MW258.75 g/mol
LogP2.36
Rot. Bonds3

About 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(oxolan-3-yl)ethanol

1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(oxolan-3-yl)ethanol (PubChem CID 114638462) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(oxolan-3-yl)ethanol.

Molecular Properties

Compound Name1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(oxolan-3-yl)ethanol
PubChem CID114638462
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(oxolan-3-yl)ethanol
SMILESCC(C)n1ncc(Cl)c1C(C)(O)C1CCOC1
InChIInChI=1S/C12H19ClN2O2/c1-8(2)15-11(10(13)6-14-15)12(3,16)9-4-5-17-7-9/h6,8-9,16H,4-5,7H2,1-3H3
InChIKeyLGEOVXTUOZLIBJ-UHFFFAOYSA-N
XLogP2.36
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(oxolan-3-yl)ethanol?
The IUPAC name of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(oxolan-3-yl)ethanol (CID 114638462) is 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(oxolan-3-yl)ethanol.
What is the SMILES notation for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(oxolan-3-yl)ethanol?
The canonical SMILES for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(oxolan-3-yl)ethanol is CC(C)n1ncc(Cl)c1C(C)(O)C1CCOC1.
What is the InChIKey of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(oxolan-3-yl)ethanol?
The InChIKey is LGEOVXTUOZLIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-8(2)15-11(10(13)6-14-15)12(3,16)9-4-5-17-7-9/h6,8-9,16H,4-5,7H2,1-3H3.
What are the key properties of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(oxolan-3-yl)ethanol?
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(oxolan-3-yl)ethanol has a molecular weight of 258.75 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(oxolan-3-yl)ethanol is sourced from PubChem (CID 114638462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).