3-(3,5-dimethylpyrazol-1-yl)benzaldehyde;hydrochloride

C12H13ClN2O — CID 46735947

IUPAC3-(3,5-dimethylpyrazol-1-yl)benzaldehyde;hydrochloride
SMILESCc1cc(C)n(-c2cccc(C=O)c2)n1.Cl
InChIInChI=1S/C12H12N2O.ClH/c1-9-6-10(2)14(13-9)12-5-3-4-11(7-12)8-15;/h3-8H,1-2H3;1H
InChIKeyGQSVYPJSSZKDIV-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.72
Rot. Bonds2

About 3-(3,5-dimethylpyrazol-1-yl)benzaldehyde;hydrochloride

3-(3,5-dimethylpyrazol-1-yl)benzaldehyde;hydrochloride (PubChem CID 46735947) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)benzaldehyde;hydrochloride.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)benzaldehyde;hydrochloride
PubChem CID46735947
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)benzaldehyde;hydrochloride
SMILESCc1cc(C)n(-c2cccc(C=O)c2)n1.Cl
InChIInChI=1S/C12H12N2O.ClH/c1-9-6-10(2)14(13-9)12-5-3-4-11(7-12)8-15;/h3-8H,1-2H3;1H
InChIKeyGQSVYPJSSZKDIV-UHFFFAOYSA-N
XLogP2.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.72
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

4-(3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 16640533
1-[3-(4-chlorobut-1-enyl)phenyl]-3,5-dimethylpyrazole
CID 170500071
3-(5-methylpyrazol-1-yl)benzaldehyde
CID 121219228
3-(3-methylindazol-1-yl)benzaldehyde
CID 105497706
1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]ethanol
CID 16640536
CID 58656859
CID 58656859
4-[(3,5-dimethylpyrazol-1-yl)methyl]benzaldehyde
CID 166920797
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82478484
2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]acetic acid;ethane
CID 144722920
1-(3-iodophenyl)-5-methylpyrazole-3-carbaldehyde
CID 139675334
ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50883494
benzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate
CID 169472561

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)benzaldehyde;hydrochloride?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)benzaldehyde;hydrochloride (CID 46735947) is 3-(3,5-dimethylpyrazol-1-yl)benzaldehyde;hydrochloride.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)benzaldehyde;hydrochloride?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)benzaldehyde;hydrochloride is Cc1cc(C)n(-c2cccc(C=O)c2)n1.Cl.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)benzaldehyde;hydrochloride?
The InChIKey is GQSVYPJSSZKDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O.ClH/c1-9-6-10(2)14(13-9)12-5-3-4-11(7-12)8-15;/h3-8H,1-2H3;1H.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)benzaldehyde;hydrochloride?
3-(3,5-dimethylpyrazol-1-yl)benzaldehyde;hydrochloride has a molecular weight of 236.70 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)benzaldehyde;hydrochloride is sourced from PubChem (CID 46735947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).