4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-2-one

C11H18ClN3O — CID 114663500

IUPAC4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-2-one
SMILESCC(=O)CCc1c(Cl)cnn1CCN(C)C
InChIInChI=1S/C11H18ClN3O/c1-9(16)4-5-11-10(12)8-13-15(11)7-6-14(2)3/h8H,4-7H2,1-3H3
InChIKeyABYQKWRWXLAMMA-UHFFFAOYSA-N
MW243.74 g/mol
LogP1.62
Rot. Bonds6

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

4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-2-one (PubChem CID 114663500) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-2-one.

Molecular Properties

Compound Name4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-2-one
PubChem CID114663500
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-2-one
SMILESCC(=O)CCc1c(Cl)cnn1CCN(C)C
InChIInChI=1S/C11H18ClN3O/c1-9(16)4-5-11-10(12)8-13-15(11)7-6-14(2)3/h8H,4-7H2,1-3H3
InChIKeyABYQKWRWXLAMMA-UHFFFAOYSA-N
XLogP1.62
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(aminomethyl)-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 114652025
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
2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]acetaldehyde
CID 114662453
2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)ethanamine
CID 114662832
1-(4-chloro-1-propylpyrazol-5-yl)pentan-3-one
CID 114663535
2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-hydroxyacetic acid
CID 114636529
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]pentan-3-amine
CID 114663857
3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1-cyclopropylpropan-1-ol
CID 114664997
4-chloro-1-[2-(dimethylamino)ethyl]pyrazole-5-carbaldehyde
CID 114640197
6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one
CID 114668172
3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylpropanal
CID 114663637

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-2-one?
The IUPAC name of 4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-2-one (CID 114663500) is 4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-2-one.
What is the SMILES notation for 4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-2-one?
The canonical SMILES for 4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-2-one is CC(=O)CCc1c(Cl)cnn1CCN(C)C.
What is the InChIKey of 4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-2-one?
The InChIKey is ABYQKWRWXLAMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-9(16)4-5-11-10(12)8-13-15(11)7-6-14(2)3/h8H,4-7H2,1-3H3.
What are the key properties of 4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-2-one?
4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-2-one has a molecular weight of 243.74 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-2-one is sourced from PubChem (CID 114663500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).