3-[(dimethylamino)methyl]-1-methylpyrazole-4-carbaldehyde

C8H13N3O — CID 165457660

IUPAC3-[(dimethylamino)methyl]-1-methylpyrazole-4-carbaldehyde
SMILESCN(C)Cc1nn(C)cc1C=O
InChIInChI=1S/C8H13N3O/c1-10(2)5-8-7(6-12)4-11(3)9-8/h4,6H,5H2,1-3H3
InChIKeyWPZQLEVANBAXER-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.29
Rot. Bonds3

About 3-[(dimethylamino)methyl]-1-methylpyrazole-4-carbaldehyde

3-[(dimethylamino)methyl]-1-methylpyrazole-4-carbaldehyde (PubChem CID 165457660) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-1-methylpyrazole-4-carbaldehyde
PubChem CID165457660
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name3-[(dimethylamino)methyl]-1-methylpyrazole-4-carbaldehyde
SMILESCN(C)Cc1nn(C)cc1C=O
InChIInChI=1S/C8H13N3O/c1-10(2)5-8-7(6-12)4-11(3)9-8/h4,6H,5H2,1-3H3
InChIKeyWPZQLEVANBAXER-UHFFFAOYSA-N
XLogP0.29
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.29
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 3-[(dimethylamino)methyl]-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 3-[(dimethylamino)methyl]-1-methylpyrazole-4-carbaldehyde (CID 165457660) is 3-[(dimethylamino)methyl]-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-[(dimethylamino)methyl]-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-[(dimethylamino)methyl]-1-methylpyrazole-4-carbaldehyde is CN(C)Cc1nn(C)cc1C=O.
What is the InChIKey of 3-[(dimethylamino)methyl]-1-methylpyrazole-4-carbaldehyde?
The InChIKey is WPZQLEVANBAXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-10(2)5-8-7(6-12)4-11(3)9-8/h4,6H,5H2,1-3H3.
What are the key properties of 3-[(dimethylamino)methyl]-1-methylpyrazole-4-carbaldehyde?
3-[(dimethylamino)methyl]-1-methylpyrazole-4-carbaldehyde has a molecular weight of 167.21 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 165457660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).