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

C12H21N3O — CID 43647248

IUPAC1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCCN(CC)CCn1nc(C)c(C=O)c1C
InChIInChI=1S/C12H21N3O/c1-5-14(6-2)7-8-15-11(4)12(9-16)10(3)13-15/h9H,5-8H2,1-4H3
InChIKeyZLHLOEPVPQQIAS-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.65
Rot. Bonds6

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

1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde (PubChem CID 43647248) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde
PubChem CID43647248
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCCN(CC)CCn1nc(C)c(C=O)c1C
InChIInChI=1S/C12H21N3O/c1-5-14(6-2)7-8-15-11(4)12(9-16)10(3)13-15/h9H,5-8H2,1-4H3
InChIKeyZLHLOEPVPQQIAS-UHFFFAOYSA-N
XLogP1.65
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde (CID 43647248) is 1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde is CCN(CC)CCn1nc(C)c(C=O)c1C.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde?
The InChIKey is ZLHLOEPVPQQIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-5-14(6-2)7-8-15-11(4)12(9-16)10(3)13-15/h9H,5-8H2,1-4H3.
What are the key properties of 1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde?
1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde has a molecular weight of 223.32 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 43647248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).