4-chloro-1-[2-(dimethylamino)ethyl]pyrazole-5-carbaldehyde

C8H12ClN3O — CID 114640197

IUPAC4-chloro-1-[2-(dimethylamino)ethyl]pyrazole-5-carbaldehyde
SMILESCN(C)CCn1ncc(Cl)c1C=O
InChIInChI=1S/C8H12ClN3O/c1-11(2)3-4-12-8(6-13)7(9)5-10-12/h5-6H,3-4H2,1-2H3
InChIKeyPMWQRYWTNULULM-UHFFFAOYSA-N
MW201.66 g/mol
LogP0.91
Rot. Bonds4

About 4-chloro-1-[2-(dimethylamino)ethyl]pyrazole-5-carbaldehyde

4-chloro-1-[2-(dimethylamino)ethyl]pyrazole-5-carbaldehyde (PubChem CID 114640197) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is 4-chloro-1-[2-(dimethylamino)ethyl]pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-1-[2-(dimethylamino)ethyl]pyrazole-5-carbaldehyde
PubChem CID114640197
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC Name4-chloro-1-[2-(dimethylamino)ethyl]pyrazole-5-carbaldehyde
SMILESCN(C)CCn1ncc(Cl)c1C=O
InChIInChI=1S/C8H12ClN3O/c1-11(2)3-4-12-8(6-13)7(9)5-10-12/h5-6H,3-4H2,1-2H3
InChIKeyPMWQRYWTNULULM-UHFFFAOYSA-N
XLogP0.91
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 50.91
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

2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]acetaldehyde
CID 114662453
1-[2-(dimethylamino)ethyl]-4-methoxypyrazole-5-carbaldehyde
CID 114640202
4-chloro-1-(2-methoxyethyl)pyrazole-5-carbaldehyde
CID 114640195
3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylpropanal
CID 114663637
2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-hydroxypropanal
CID 114636632
(E)-4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine
CID 114666220
2-[5-(aminomethyl)-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 114652025
4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-2-one
CID 114663500
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
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]butan-1-one
CID 114639261

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-(dimethylamino)ethyl]pyrazole-5-carbaldehyde?
The IUPAC name of 4-chloro-1-[2-(dimethylamino)ethyl]pyrazole-5-carbaldehyde (CID 114640197) is 4-chloro-1-[2-(dimethylamino)ethyl]pyrazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-1-[2-(dimethylamino)ethyl]pyrazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-1-[2-(dimethylamino)ethyl]pyrazole-5-carbaldehyde is CN(C)CCn1ncc(Cl)c1C=O.
What is the InChIKey of 4-chloro-1-[2-(dimethylamino)ethyl]pyrazole-5-carbaldehyde?
The InChIKey is PMWQRYWTNULULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-11(2)3-4-12-8(6-13)7(9)5-10-12/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-chloro-1-[2-(dimethylamino)ethyl]pyrazole-5-carbaldehyde?
4-chloro-1-[2-(dimethylamino)ethyl]pyrazole-5-carbaldehyde has a molecular weight of 201.66 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-(dimethylamino)ethyl]pyrazole-5-carbaldehyde is sourced from PubChem (CID 114640197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).