3-(4-chloro-1-methylpyrazol-5-yl)-2-methylpropanal

C8H11ClN2O — CID 83828956

IUPAC3-(4-chloro-1-methylpyrazol-5-yl)-2-methylpropanal
SMILESCC(C=O)Cc1c(Cl)cnn1C
InChIInChI=1S/C8H11ClN2O/c1-6(5-12)3-8-7(9)4-10-11(8)2/h4-6H,3H2,1-2H3
InChIKeyISOFINMJOVGGOV-UHFFFAOYSA-N
MW186.64 g/mol
LogP1.45
Rot. Bonds3

About 3-(4-chloro-1-methylpyrazol-5-yl)-2-methylpropanal

3-(4-chloro-1-methylpyrazol-5-yl)-2-methylpropanal (PubChem CID 83828956) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is 3-(4-chloro-1-methylpyrazol-5-yl)-2-methylpropanal.

Molecular Properties

Compound Name3-(4-chloro-1-methylpyrazol-5-yl)-2-methylpropanal
PubChem CID83828956
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC Name3-(4-chloro-1-methylpyrazol-5-yl)-2-methylpropanal
SMILESCC(C=O)Cc1c(Cl)cnn1C
InChIInChI=1S/C8H11ClN2O/c1-6(5-12)3-8-7(9)4-10-11(8)2/h4-6H,3H2,1-2H3
InChIKeyISOFINMJOVGGOV-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylpropanal
CID 114663637
3-(4-chloro-1-methylpyrazol-5-yl)-2-methylpropanoic acid
CID 83832130
4-(4-chloro-1-methylpyrazol-5-yl)butan-2-ol
CID 114664884
1-(4-chloro-1-methylpyrazol-5-yl)-4-methylpentan-3-one
CID 114663560
N-[3-(4-chloro-1-methylpyrazol-5-yl)-2-methylpropyl]cyclopropanamine
CID 114664509
2-(4-chloro-1-methylpyrazol-5-yl)butanal
CID 83828959
N-[3-(4-chloro-1-methylpyrazol-5-yl)-2-phenylpropyl]-2-methylpropan-1-amine
CID 114667317
4-chloro-5-(methoxymethyl)-1-methylpyrazole
CID 19779911
2-methyl-3-(1-methylpyrazol-4-yl)propanal
CID 64666214
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylbutanamide
CID 19460723
2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]acetaldehyde
CID 114662453
3-(4-chloro-1-methylpyrazol-5-yl)pentanal
CID 83831795

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-methylpyrazol-5-yl)-2-methylpropanal?
The IUPAC name of 3-(4-chloro-1-methylpyrazol-5-yl)-2-methylpropanal (CID 83828956) is 3-(4-chloro-1-methylpyrazol-5-yl)-2-methylpropanal.
What is the SMILES notation for 3-(4-chloro-1-methylpyrazol-5-yl)-2-methylpropanal?
The canonical SMILES for 3-(4-chloro-1-methylpyrazol-5-yl)-2-methylpropanal is CC(C=O)Cc1c(Cl)cnn1C.
What is the InChIKey of 3-(4-chloro-1-methylpyrazol-5-yl)-2-methylpropanal?
The InChIKey is ISOFINMJOVGGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O/c1-6(5-12)3-8-7(9)4-10-11(8)2/h4-6H,3H2,1-2H3.
What are the key properties of 3-(4-chloro-1-methylpyrazol-5-yl)-2-methylpropanal?
3-(4-chloro-1-methylpyrazol-5-yl)-2-methylpropanal has a molecular weight of 186.64 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-methylpyrazol-5-yl)-2-methylpropanal is sourced from PubChem (CID 83828956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).