1-(4-chloro-1-propylpyrazol-5-yl)octan-1-one

C14H23ClN2O — CID 115805677

IUPAC1-(4-chloro-1-propylpyrazol-5-yl)octan-1-one
SMILESCCCCCCCC(=O)c1c(Cl)cnn1CCC
InChIInChI=1S/C14H23ClN2O/c1-3-5-6-7-8-9-13(18)14-12(15)11-16-17(14)10-4-2/h11H,3-10H2,1-2H3
InChIKeyJOXHANRWQWGEMI-UHFFFAOYSA-N
MW270.80 g/mol
LogP4.49
Rot. Bonds9

About 1-(4-chloro-1-propylpyrazol-5-yl)octan-1-one

1-(4-chloro-1-propylpyrazol-5-yl)octan-1-one (PubChem CID 115805677) has the molecular formula C14H23ClN2O and a molecular weight of 270.80 g/mol. Its IUPAC name is 1-(4-chloro-1-propylpyrazol-5-yl)octan-1-one.

Molecular Properties

Compound Name1-(4-chloro-1-propylpyrazol-5-yl)octan-1-one
PubChem CID115805677
Molecular FormulaC14H23ClN2O
Molecular Weight270.80 g/mol
Exact Mass270.15
IUPAC Name1-(4-chloro-1-propylpyrazol-5-yl)octan-1-one
SMILESCCCCCCCC(=O)c1c(Cl)cnn1CCC
InChIInChI=1S/C14H23ClN2O/c1-3-5-6-7-8-9-13(18)14-12(15)11-16-17(14)10-4-2/h11H,3-10H2,1-2H3
InChIKeyJOXHANRWQWGEMI-UHFFFAOYSA-N
XLogP4.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.80
LogP ≤ 54.49
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

6-amino-1-(4-chloro-1-propylpyrazol-5-yl)hexan-1-one
CID 114668173
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]decan-1-one
CID 115815131
1-(4-chloro-1-propylpyrazol-5-yl)butan-1-one
CID 114639264
3-amino-1-(4-chloro-1-propylpyrazol-5-yl)propan-1-one
CID 114668210
1-(4-methoxy-1-propylpyrazol-5-yl)decan-1-one
CID 115810940
1-(4-chloro-1-propylpyrazol-5-yl)-4-thiophen-2-ylbutan-1-one
CID 105130983
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)hexan-1-one
CID 115805024
6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one
CID 114668172
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-one
CID 114639261
6-amino-1-(4-chloro-1-propylpyrazol-5-yl)-4-ethylhexan-1-one
CID 114669598
1-(4-chloro-1-propylpyrazol-5-yl)-3-pyridin-3-ylpropan-1-one
CID 105130900
1-(4-chloro-1-propylpyrazol-5-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 114640482

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-propylpyrazol-5-yl)octan-1-one?
The IUPAC name of 1-(4-chloro-1-propylpyrazol-5-yl)octan-1-one (CID 115805677) is 1-(4-chloro-1-propylpyrazol-5-yl)octan-1-one.
What is the SMILES notation for 1-(4-chloro-1-propylpyrazol-5-yl)octan-1-one?
The canonical SMILES for 1-(4-chloro-1-propylpyrazol-5-yl)octan-1-one is CCCCCCCC(=O)c1c(Cl)cnn1CCC.
What is the InChIKey of 1-(4-chloro-1-propylpyrazol-5-yl)octan-1-one?
The InChIKey is JOXHANRWQWGEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O/c1-3-5-6-7-8-9-13(18)14-12(15)11-16-17(14)10-4-2/h11H,3-10H2,1-2H3.
What are the key properties of 1-(4-chloro-1-propylpyrazol-5-yl)octan-1-one?
1-(4-chloro-1-propylpyrazol-5-yl)octan-1-one has a molecular weight of 270.80 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-propylpyrazol-5-yl)octan-1-one is sourced from PubChem (CID 115805677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).