1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethyl-3-hydroxyhexan-2-one

C15H25ClN2O2 — CID 103458608

IUPAC1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethyl-3-hydroxyhexan-2-one
SMILESCCc1nn(CC)c(CC(=O)C(O)C(CC)CC)c1Cl
InChIInChI=1S/C15H25ClN2O2/c1-5-10(6-2)15(20)13(19)9-12-14(16)11(7-3)17-18(12)8-4/h10,15,20H,5-9H2,1-4H3
InChIKeyXHBAYVJCGMGISG-UHFFFAOYSA-N
MW300.83 g/mol
LogP3.03
Rot. Bonds8

About 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethyl-3-hydroxyhexan-2-one

1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethyl-3-hydroxyhexan-2-one (PubChem CID 103458608) has the molecular formula C15H25ClN2O2 and a molecular weight of 300.83 g/mol. Its IUPAC name is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethyl-3-hydroxyhexan-2-one.

Molecular Properties

Compound Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethyl-3-hydroxyhexan-2-one
PubChem CID103458608
Molecular FormulaC15H25ClN2O2
Molecular Weight300.83 g/mol
Exact Mass300.16
IUPAC Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethyl-3-hydroxyhexan-2-one
SMILESCCc1nn(CC)c(CC(=O)C(O)C(CC)CC)c1Cl
InChIInChI=1S/C15H25ClN2O2/c1-5-10(6-2)15(20)13(19)9-12-14(16)11(7-3)17-18(12)8-4/h10,15,20H,5-9H2,1-4H3
InChIKeyXHBAYVJCGMGISG-UHFFFAOYSA-N
XLogP3.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethyl-3-hydroxyhexan-2-one?
The IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethyl-3-hydroxyhexan-2-one (CID 103458608) is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethyl-3-hydroxyhexan-2-one.
What is the SMILES notation for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethyl-3-hydroxyhexan-2-one?
The canonical SMILES for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethyl-3-hydroxyhexan-2-one is CCc1nn(CC)c(CC(=O)C(O)C(CC)CC)c1Cl.
What is the InChIKey of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethyl-3-hydroxyhexan-2-one?
The InChIKey is XHBAYVJCGMGISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2O2/c1-5-10(6-2)15(20)13(19)9-12-14(16)11(7-3)17-18(12)8-4/h10,15,20H,5-9H2,1-4H3.
What are the key properties of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethyl-3-hydroxyhexan-2-one?
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethyl-3-hydroxyhexan-2-one has a molecular weight of 300.83 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethyl-3-hydroxyhexan-2-one is sourced from PubChem (CID 103458608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).