6-amino-1-(4-chloro-1-propylpyrazol-5-yl)hexan-1-one

C12H20ClN3O — CID 114668173

IUPAC6-amino-1-(4-chloro-1-propylpyrazol-5-yl)hexan-1-one
SMILESCCCn1ncc(Cl)c1C(=O)CCCCCN
InChIInChI=1S/C12H20ClN3O/c1-2-8-16-12(10(13)9-15-16)11(17)6-4-3-5-7-14/h9H,2-8,14H2,1H3
InChIKeyCDTHHWBZFLPUHZ-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.65
Rot. Bonds8

About 6-amino-1-(4-chloro-1-propylpyrazol-5-yl)hexan-1-one

6-amino-1-(4-chloro-1-propylpyrazol-5-yl)hexan-1-one (PubChem CID 114668173) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 6-amino-1-(4-chloro-1-propylpyrazol-5-yl)hexan-1-one.

Molecular Properties

Compound Name6-amino-1-(4-chloro-1-propylpyrazol-5-yl)hexan-1-one
PubChem CID114668173
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name6-amino-1-(4-chloro-1-propylpyrazol-5-yl)hexan-1-one
SMILESCCCn1ncc(Cl)c1C(=O)CCCCCN
InChIInChI=1S/C12H20ClN3O/c1-2-8-16-12(10(13)9-15-16)11(17)6-4-3-5-7-14/h9H,2-8,14H2,1H3
InChIKeyCDTHHWBZFLPUHZ-UHFFFAOYSA-N
XLogP2.65
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-1-propylpyrazol-5-yl)octan-1-one
CID 115805677
3-amino-1-(4-chloro-1-propylpyrazol-5-yl)propan-1-one
CID 114668210
6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one
CID 114668172
1-(4-chloro-1-propylpyrazol-5-yl)butan-1-one
CID 114639264
6-amino-1-(4-chloro-1-propylpyrazol-5-yl)-4-ethylhexan-1-one
CID 114669598
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]decan-1-one
CID 115815131
5-amino-1-(4-chloro-1-propylpyrazol-5-yl)-2-methylpentan-1-one
CID 114671285
1-(4-chloro-1-propylpyrazol-5-yl)-4-thiophen-2-ylbutan-1-one
CID 105130983
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-one
CID 114639261
1-(4-methoxy-1-propylpyrazol-5-yl)decan-1-one
CID 115810940
1-(4-chloro-1-propylpyrazol-5-yl)-3-pyridin-3-ylpropan-1-one
CID 105130900
2-[1-(aminomethyl)cyclohexyl]-1-(4-chloro-1-propylpyrazol-5-yl)ethanone
CID 114671327

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(4-chloro-1-propylpyrazol-5-yl)hexan-1-one?
The IUPAC name of 6-amino-1-(4-chloro-1-propylpyrazol-5-yl)hexan-1-one (CID 114668173) is 6-amino-1-(4-chloro-1-propylpyrazol-5-yl)hexan-1-one.
What is the SMILES notation for 6-amino-1-(4-chloro-1-propylpyrazol-5-yl)hexan-1-one?
The canonical SMILES for 6-amino-1-(4-chloro-1-propylpyrazol-5-yl)hexan-1-one is CCCn1ncc(Cl)c1C(=O)CCCCCN.
What is the InChIKey of 6-amino-1-(4-chloro-1-propylpyrazol-5-yl)hexan-1-one?
The InChIKey is CDTHHWBZFLPUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-2-8-16-12(10(13)9-15-16)11(17)6-4-3-5-7-14/h9H,2-8,14H2,1H3.
What are the key properties of 6-amino-1-(4-chloro-1-propylpyrazol-5-yl)hexan-1-one?
6-amino-1-(4-chloro-1-propylpyrazol-5-yl)hexan-1-one has a molecular weight of 257.76 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(4-chloro-1-propylpyrazol-5-yl)hexan-1-one is sourced from PubChem (CID 114668173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).