2-(4-chloro-1-methylpyrazol-5-yl)butanal

C8H11ClN2O — CID 83828959

IUPAC2-(4-chloro-1-methylpyrazol-5-yl)butanal
SMILESCCC(C=O)c1c(Cl)cnn1C
InChIInChI=1S/C8H11ClN2O/c1-3-6(5-12)8-7(9)4-10-11(8)2/h4-6H,3H2,1-2H3
InChIKeyULGHOENXYSFTAV-UHFFFAOYSA-N
MW186.64 g/mol
LogP1.77
Rot. Bonds3

About 2-(4-chloro-1-methylpyrazol-5-yl)butanal

2-(4-chloro-1-methylpyrazol-5-yl)butanal (PubChem CID 83828959) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is 2-(4-chloro-1-methylpyrazol-5-yl)butanal.

Molecular Properties

Compound Name2-(4-chloro-1-methylpyrazol-5-yl)butanal
PubChem CID83828959
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC Name2-(4-chloro-1-methylpyrazol-5-yl)butanal
SMILESCCC(C=O)c1c(Cl)cnn1C
InChIInChI=1S/C8H11ClN2O/c1-3-6(5-12)8-7(9)4-10-11(8)2/h4-6H,3H2,1-2H3
InChIKeyULGHOENXYSFTAV-UHFFFAOYSA-N
XLogP1.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-1-methylpyrazol-5-yl)butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chloro-1-methylpyrazol-5-yl)pentanal
CID 83831795
1-(4-chloro-1-methylpyrazol-5-yl)-2-methylbutan-1-ol
CID 114635183
3-(4-chloro-1-methylpyrazol-5-yl)-N-ethylbutan-2-amine
CID 114662988
1-(4-chloro-1-methylpyrazol-5-yl)-N-propylpropan-1-amine
CID 114647778
1-(4-chloro-1-methylpyrazol-5-yl)-2-ethylsulfanylethanamine
CID 114653440
2-(4-chloro-1-methylpyrazol-5-yl)propan-1-amine
CID 83827347
1-(4-chloro-1-methylpyrazol-5-yl)-2-methoxybutan-1-amine
CID 114660965
3-(4-chloro-1-methylpyrazol-5-yl)-2-methylpropanal
CID 83828956
(3R)-3-amino-3-(4-chloro-1-methylpyrazol-5-yl)propanamide
CID 130936273
[2-butan-2-ylsulfanyl-1-(4-chloro-1-methylpyrazol-5-yl)ethyl]hydrazine
CID 105227220
1-(4-chloro-1-methylpyrazol-5-yl)heptan-1-ol
CID 114635666
1-(4-chloro-1-methylpyrazol-5-yl)nonan-1-ol
CID 115836753

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-methylpyrazol-5-yl)butanal?
The IUPAC name of 2-(4-chloro-1-methylpyrazol-5-yl)butanal (CID 83828959) is 2-(4-chloro-1-methylpyrazol-5-yl)butanal.
What is the SMILES notation for 2-(4-chloro-1-methylpyrazol-5-yl)butanal?
The canonical SMILES for 2-(4-chloro-1-methylpyrazol-5-yl)butanal is CCC(C=O)c1c(Cl)cnn1C.
What is the InChIKey of 2-(4-chloro-1-methylpyrazol-5-yl)butanal?
The InChIKey is ULGHOENXYSFTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O/c1-3-6(5-12)8-7(9)4-10-11(8)2/h4-6H,3H2,1-2H3.
What are the key properties of 2-(4-chloro-1-methylpyrazol-5-yl)butanal?
2-(4-chloro-1-methylpyrazol-5-yl)butanal has a molecular weight of 186.64 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1-methylpyrazol-5-yl)butanal is sourced from PubChem (CID 83828959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).