1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde

C12H19N3O — CID 105477944

IUPAC1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCCN1CCC(n2nc(C)c(C=O)c2C)C1
InChIInChI=1S/C12H19N3O/c1-4-14-6-5-11(7-14)15-10(3)12(8-16)9(2)13-15/h8,11H,4-7H2,1-3H3
InChIKeyXIOVRQUHCLPDJZ-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.58
Rot. Bonds3

About 1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde

1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde (PubChem CID 105477944) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde
PubChem CID105477944
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCCN1CCC(n2nc(C)c(C=O)c2C)C1
InChIInChI=1S/C12H19N3O/c1-4-14-6-5-11(7-14)15-10(3)12(8-16)9(2)13-15/h8,11H,4-7H2,1-3H3
InChIKeyXIOVRQUHCLPDJZ-UHFFFAOYSA-N
XLogP1.58
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-1-(1-propan-2-ylpyrrolidin-3-yl)pyrazole-4-carbaldehyde
CID 105496749
1-[1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 105496750
1-(2,6-dioxaspiro[4.5]decan-9-yl)-3,5-dimethylpyrazole-4-carbaldehyde
CID 79920387
(3R)-1-ethylpyrrolidine-3-carbaldehyde
CID 97182013
1-ethylpyrrolidine-3-carbaldehyde
CID 84647972
3,5-dimethyl-1-propylpyrazole-4-carbaldehyde
CID 6486756
2-amino-1-(3-ethyl-3,9-diazabicyclo[4.2.1]nonan-9-yl)ethanone
CID 119900077
2-(1-ethylpyrrolidin-3-yl)pyrazole-3-carbonitrile
CID 105444431
(5S)-5-(aminomethyl)-3-(1-ethylpyrrolidin-3-yl)-1,3-oxazolidin-2-one
CID 115056557
5-[3-(diethylamino)pyrrolidin-1-yl]-1,3-dimethylpyrazole-4-carbaldehyde
CID 55158986
1-butan-2-yl-3,5-dimethylpyrazole-4-carbaldehyde
CID 61272654
2-(1-ethylpyrrolidin-3-yl)-1,3-thiazole-5-carbaldehyde
CID 115089764

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde (CID 105477944) is 1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde is CCN1CCC(n2nc(C)c(C=O)c2C)C1.
What is the InChIKey of 1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde?
The InChIKey is XIOVRQUHCLPDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-4-14-6-5-11(7-14)15-10(3)12(8-16)9(2)13-15/h8,11H,4-7H2,1-3H3.
What are the key properties of 1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde?
1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde has a molecular weight of 221.30 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrrolidin-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 105477944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).