6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one

C13H23ClN4O — CID 114668172

IUPAC6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one
SMILESCN(C)CCn1ncc(Cl)c1C(=O)CCCCCN
InChIInChI=1S/C13H23ClN4O/c1-17(2)8-9-18-13(11(14)10-16-18)12(19)6-4-3-5-7-15/h10H,3-9,15H2,1-2H3
InChIKeySYXOQCBEXPDEIJ-UHFFFAOYSA-N
MW286.81 g/mol
LogP1.80
Rot. Bonds9

About 6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one

6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one (PubChem CID 114668172) has the molecular formula C13H23ClN4O and a molecular weight of 286.81 g/mol. Its IUPAC name is 6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one.

Molecular Properties

Compound Name6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one
PubChem CID114668172
Molecular FormulaC13H23ClN4O
Molecular Weight286.81 g/mol
Exact Mass286.16
IUPAC Name6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one
SMILESCN(C)CCn1ncc(Cl)c1C(=O)CCCCCN
InChIInChI=1S/C13H23ClN4O/c1-17(2)8-9-18-13(11(14)10-16-18)12(19)6-4-3-5-7-15/h10H,3-9,15H2,1-2H3
InChIKeySYXOQCBEXPDEIJ-UHFFFAOYSA-N
XLogP1.80
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
7-amino-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]heptan-1-one
CID 114668255
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-one
CID 114639261
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxypropan-1-one
CID 114639468
1-(4-chloro-1-propylpyrazol-5-yl)octan-1-one
CID 115805677
3-(aminomethyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]pentan-1-one
CID 114670477
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylethanone
CID 114641756
3-amino-1-(4-chloro-1-propylpyrazol-5-yl)propan-1-one
CID 114668210
3-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylpentan-1-one
CID 114671053
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methylpentan-1-one
CID 115802658
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cycloheptylethanone
CID 115802561
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-fluorophenyl)ethanone
CID 114639082

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one?
The IUPAC name of 6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one (CID 114668172) is 6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one.
What is the SMILES notation for 6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one?
The canonical SMILES for 6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one is CN(C)CCn1ncc(Cl)c1C(=O)CCCCCN.
What is the InChIKey of 6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one?
The InChIKey is SYXOQCBEXPDEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN4O/c1-17(2)8-9-18-13(11(14)10-16-18)12(19)6-4-3-5-7-15/h10H,3-9,15H2,1-2H3.
What are the key properties of 6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one?
6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one has a molecular weight of 286.81 g/mol, XLogP of 1.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one is sourced from PubChem (CID 114668172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).