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

C12H19ClN2O — CID 115805024

IUPAC1-(4-chloro-1-propan-2-ylpyrazol-5-yl)hexan-1-one
SMILESCCCCCC(=O)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C12H19ClN2O/c1-4-5-6-7-11(16)12-10(13)8-14-15(12)9(2)3/h8-9H,4-7H2,1-3H3
InChIKeyLHQXLMWYSOBPKY-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.88
Rot. Bonds6

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

1-(4-chloro-1-propan-2-ylpyrazol-5-yl)hexan-1-one (PubChem CID 115805024) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)hexan-1-one.

Molecular Properties

Compound Name1-(4-chloro-1-propan-2-ylpyrazol-5-yl)hexan-1-one
PubChem CID115805024
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name1-(4-chloro-1-propan-2-ylpyrazol-5-yl)hexan-1-one
SMILESCCCCCC(=O)c1c(Cl)cnn1C(C)C
InChIInChI=1S/C12H19ClN2O/c1-4-5-6-7-11(16)12-10(13)8-14-15(12)9(2)3/h8-9H,4-7H2,1-3H3
InChIKeyLHQXLMWYSOBPKY-UHFFFAOYSA-N
XLogP3.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-hydroxybutan-1-one
CID 106677630
1-(4-chloro-1-propylpyrazol-5-yl)octan-1-one
CID 115805677
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]decan-1-one
CID 115815131
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone
CID 83876724
3-(aminomethyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-one
CID 114670481
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2-methylphenyl)propan-1-one
CID 105130702
4-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-4-phenylbutan-1-one
CID 114669252
2-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-ethylbutan-1-one
CID 114670309
2-amino-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-methylbutan-1-one
CID 114670189
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103214390
3-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114671255
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-2-(diethylamino)-2-methylpropan-1-one
CID 114641067

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)hexan-1-one?
The IUPAC name of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)hexan-1-one (CID 115805024) is 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)hexan-1-one.
What is the SMILES notation for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)hexan-1-one?
The canonical SMILES for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)hexan-1-one is CCCCCC(=O)c1c(Cl)cnn1C(C)C.
What is the InChIKey of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)hexan-1-one?
The InChIKey is LHQXLMWYSOBPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-4-5-6-7-11(16)12-10(13)8-14-15(12)9(2)3/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)hexan-1-one?
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)hexan-1-one has a molecular weight of 242.75 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-propan-2-ylpyrazol-5-yl)hexan-1-one is sourced from PubChem (CID 115805024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).