1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde

C12H20N2O3 — CID 103181656

IUPAC1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCOCCCOCCn1nc(C)c(C=O)c1C
InChIInChI=1S/C12H20N2O3/c1-10-12(9-15)11(2)14(13-10)5-8-17-7-4-6-16-3/h9H,4-8H2,1-3H3
InChIKeyQXHAKRTUEQSWJB-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.37
Rot. Bonds8

About 1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde

1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde (PubChem CID 103181656) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde
PubChem CID103181656
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCOCCCOCCn1nc(C)c(C=O)c1C
InChIInChI=1S/C12H20N2O3/c1-10-12(9-15)11(2)14(13-10)5-8-17-7-4-6-16-3/h9H,4-8H2,1-3H3
InChIKeyQXHAKRTUEQSWJB-UHFFFAOYSA-N
XLogP1.37
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde 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

1-(3-ethoxypropyl)-3,5-dimethylpyrazole-4-carbaldehyde
CID 65180938
3,5-dimethyl-1-propylpyrazole-4-carbaldehyde
CID 6486756
1-[1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 103183818
1-[1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine
CID 103183821
3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazole-4-carbaldehyde
CID 60915802
1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde
CID 43647248
4-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
CID 104568877
4-(chloromethyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
CID 104565540
4-iodo-1-(3-methoxypropyl)-3,5-dimethylpyrazole
CID 79785419
1-(4-methoxybutyl)-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 104648864
N-[[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 61483845
4-(1-chloropropyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
CID 104567000

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde (CID 103181656) is 1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde is COCCCOCCn1nc(C)c(C=O)c1C.
What is the InChIKey of 1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde?
The InChIKey is QXHAKRTUEQSWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-10-12(9-15)11(2)14(13-10)5-8-17-7-4-6-16-3/h9H,4-8H2,1-3H3.
What are the key properties of 1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde?
1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde has a molecular weight of 240.30 g/mol, XLogP of 1.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxypropoxy)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 103181656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).