4-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-2-one

C11H17ClN2O — CID 114663646

IUPAC4-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-2-one
SMILESCC(=O)CC(C)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C11H17ClN2O/c1-7(2)14-11(10(12)6-13-14)8(3)5-9(4)15/h6-8H,5H2,1-4H3
InChIKeyLHDFOLDFJXYENN-UHFFFAOYSA-N
MW228.72 g/mol
LogP3.20
Rot. Bonds4

About 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-2-one

4-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-2-one (PubChem CID 114663646) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-2-one.

Molecular Properties

Compound Name4-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-2-one
PubChem CID114663646
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name4-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-2-one
SMILESCC(=O)CC(C)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C11H17ClN2O/c1-7(2)14-11(10(12)6-13-14)8(3)5-9(4)15/h6-8H,5H2,1-4H3
InChIKeyLHDFOLDFJXYENN-UHFFFAOYSA-N
XLogP3.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone
CID 83876724
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-methylbutan-1-ol
CID 114635180
4-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-methylpentan-2-one
CID 114663661
2-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)propan-1-ol
CID 164658431
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-ol
CID 114635606
4-chloro-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)butan-1-ol
CID 114644194
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2,2-dimethylbutan-1-ol
CID 115835241
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-methylsulfonylethanamine
CID 105041731
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-(3,4-dimethylphenyl)ethanol
CID 114643493
3-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114671255
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,4-dimethylphenyl)methanol
CID 114634928
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,5-dimethylphenyl)methanol
CID 114634943

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-2-one?
The IUPAC name of 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-2-one (CID 114663646) is 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-2-one.
What is the SMILES notation for 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-2-one?
The canonical SMILES for 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-2-one is CC(=O)CC(C)c1c(Cl)cnn1C(C)C.
What is the InChIKey of 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-2-one?
The InChIKey is LHDFOLDFJXYENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-7(2)14-11(10(12)6-13-14)8(3)5-9(4)15/h6-8H,5H2,1-4H3.
What are the key properties of 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-2-one?
4-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-2-one has a molecular weight of 228.72 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-2-one is sourced from PubChem (CID 114663646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).