3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylpropanal

C11H18ClN3O — CID 114663637

IUPAC3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylpropanal
SMILESCC(C=O)Cc1c(Cl)cnn1CCN(C)C
InChIInChI=1S/C11H18ClN3O/c1-9(8-16)6-11-10(12)7-13-15(11)5-4-14(2)3/h7-9H,4-6H2,1-3H3
InChIKeyDRJUYVYKODDGPJ-UHFFFAOYSA-N
MW243.74 g/mol
LogP1.48
Rot. Bonds6

About 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylpropanal

3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylpropanal (PubChem CID 114663637) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylpropanal.

Molecular Properties

Compound Name3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylpropanal
PubChem CID114663637
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylpropanal
SMILESCC(C=O)Cc1c(Cl)cnn1CCN(C)C
InChIInChI=1S/C11H18ClN3O/c1-9(8-16)6-11-10(12)7-13-15(11)5-4-14(2)3/h7-9H,4-6H2,1-3H3
InChIKeyDRJUYVYKODDGPJ-UHFFFAOYSA-N
XLogP1.48
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 ≤ 51.48
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

3-(4-chloro-1-methylpyrazol-5-yl)-2-methylpropanal
CID 83828956
2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]acetaldehyde
CID 114662453
4-chloro-1-[2-(dimethylamino)ethyl]pyrazole-5-carbaldehyde
CID 114640197
2-[5-(aminomethyl)-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 114652025
2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1-phenylethanamine
CID 114666392
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
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,3-dimethylbutan-1-amine
CID 105039130
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
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-one
CID 114639261

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylpropanal?
The IUPAC name of 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylpropanal (CID 114663637) is 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylpropanal.
What is the SMILES notation for 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylpropanal?
The canonical SMILES for 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylpropanal is CC(C=O)Cc1c(Cl)cnn1CCN(C)C.
What is the InChIKey of 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylpropanal?
The InChIKey is DRJUYVYKODDGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-9(8-16)6-11-10(12)7-13-15(11)5-4-14(2)3/h7-9H,4-6H2,1-3H3.
What are the key properties of 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylpropanal?
3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylpropanal has a molecular weight of 243.74 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylpropanal is sourced from PubChem (CID 114663637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).