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

C9H14ClN3O — CID 114662453

IUPAC2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]acetaldehyde
SMILESCN(C)CCn1ncc(Cl)c1CC=O
InChIInChI=1S/C9H14ClN3O/c1-12(2)4-5-13-9(3-6-14)8(10)7-11-13/h6-7H,3-5H2,1-2H3
InChIKeyCIABXUFZCPOEST-UHFFFAOYSA-N
MW215.68 g/mol
LogP0.84
Rot. Bonds5

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

2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]acetaldehyde (PubChem CID 114662453) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is 2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]acetaldehyde
PubChem CID114662453
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC Name2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]acetaldehyde
SMILESCN(C)CCn1ncc(Cl)c1CC=O
InChIInChI=1S/C9H14ClN3O/c1-12(2)4-5-13-9(3-6-14)8(10)7-11-13/h6-7H,3-5H2,1-2H3
InChIKeyCIABXUFZCPOEST-UHFFFAOYSA-N
XLogP0.84
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-[2-(dimethylamino)ethyl]pyrazole-5-carbaldehyde
CID 114640197
3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylpropanal
CID 114663637
2-[5-(aminomethyl)-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 114652025
2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-hydroxypropanal
CID 114636632
4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-2-one
CID 114663500
N-[[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methyl]-2-methoxyethanamine
CID 114652225
2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)ethanamine
CID 114662832
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(prop-2-enylamino)ethanone
CID 114670154
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylethanone
CID 114641756
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(methylamino)propan-1-one
CID 114668966
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]pentan-3-amine
CID 114663857
2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-hydroxyacetic acid
CID 114636529

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]acetaldehyde?
The IUPAC name of 2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]acetaldehyde (CID 114662453) is 2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]acetaldehyde.
What is the SMILES notation for 2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]acetaldehyde?
The canonical SMILES for 2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]acetaldehyde is CN(C)CCn1ncc(Cl)c1CC=O.
What is the InChIKey of 2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]acetaldehyde?
The InChIKey is CIABXUFZCPOEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O/c1-12(2)4-5-13-9(3-6-14)8(10)7-11-13/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]acetaldehyde?
2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]acetaldehyde has a molecular weight of 215.68 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]acetaldehyde is sourced from PubChem (CID 114662453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).