1-[(1,3-diethylpyrazol-5-yl)methyl]imidazole-4-carbaldehyde

C12H16N4O — CID 106716494

IUPAC1-[(1,3-diethylpyrazol-5-yl)methyl]imidazole-4-carbaldehyde
SMILESCCc1cc(Cn2cnc(C=O)c2)n(CC)n1
InChIInChI=1S/C12H16N4O/c1-3-10-5-12(16(4-2)14-10)7-15-6-11(8-17)13-9-15/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyGGOQBVRSHQLLPN-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.52
Rot. Bonds5

About 1-[(1,3-diethylpyrazol-5-yl)methyl]imidazole-4-carbaldehyde

1-[(1,3-diethylpyrazol-5-yl)methyl]imidazole-4-carbaldehyde (PubChem CID 106716494) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 1-[(1,3-diethylpyrazol-5-yl)methyl]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(1,3-diethylpyrazol-5-yl)methyl]imidazole-4-carbaldehyde
PubChem CID106716494
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name1-[(1,3-diethylpyrazol-5-yl)methyl]imidazole-4-carbaldehyde
SMILESCCc1cc(Cn2cnc(C=O)c2)n(CC)n1
InChIInChI=1S/C12H16N4O/c1-3-10-5-12(16(4-2)14-10)7-15-6-11(8-17)13-9-15/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyGGOQBVRSHQLLPN-UHFFFAOYSA-N
XLogP1.52
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(1,3-diethylpyrazol-5-yl)methyl]imidazole-4-carbaldehyde?
The IUPAC name of 1-[(1,3-diethylpyrazol-5-yl)methyl]imidazole-4-carbaldehyde (CID 106716494) is 1-[(1,3-diethylpyrazol-5-yl)methyl]imidazole-4-carbaldehyde.
What is the SMILES notation for 1-[(1,3-diethylpyrazol-5-yl)methyl]imidazole-4-carbaldehyde?
The canonical SMILES for 1-[(1,3-diethylpyrazol-5-yl)methyl]imidazole-4-carbaldehyde is CCc1cc(Cn2cnc(C=O)c2)n(CC)n1.
What is the InChIKey of 1-[(1,3-diethylpyrazol-5-yl)methyl]imidazole-4-carbaldehyde?
The InChIKey is GGOQBVRSHQLLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-3-10-5-12(16(4-2)14-10)7-15-6-11(8-17)13-9-15/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 1-[(1,3-diethylpyrazol-5-yl)methyl]imidazole-4-carbaldehyde?
1-[(1,3-diethylpyrazol-5-yl)methyl]imidazole-4-carbaldehyde has a molecular weight of 232.29 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-diethylpyrazol-5-yl)methyl]imidazole-4-carbaldehyde is sourced from PubChem (CID 106716494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).