1-(1-methylimidazol-4-yl)pyrazole-4-carbaldehyde

C8H8N4O — CID 86641655

IUPAC1-(1-methylimidazol-4-yl)pyrazole-4-carbaldehyde
SMILESCn1cnc(-n2cc(C=O)cn2)c1
InChIInChI=1S/C8H8N4O/c1-11-4-8(9-6-11)12-3-7(5-13)2-10-12/h2-6H,1H3
InChIKeyIQUSSGUFGHSTJV-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.42
Rot. Bonds2

About 1-(1-methylimidazol-4-yl)pyrazole-4-carbaldehyde

1-(1-methylimidazol-4-yl)pyrazole-4-carbaldehyde (PubChem CID 86641655) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 1-(1-methylimidazol-4-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(1-methylimidazol-4-yl)pyrazole-4-carbaldehyde
PubChem CID86641655
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name1-(1-methylimidazol-4-yl)pyrazole-4-carbaldehyde
SMILESCn1cnc(-n2cc(C=O)cn2)c1
InChIInChI=1S/C8H8N4O/c1-11-4-8(9-6-11)12-3-7(5-13)2-10-12/h2-6H,1H3
InChIKeyIQUSSGUFGHSTJV-UHFFFAOYSA-N
XLogP0.42
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.42
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-methylimidazol-4-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(1-methylimidazol-4-yl)pyrazole-4-carbaldehyde (CID 86641655) is 1-(1-methylimidazol-4-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(1-methylimidazol-4-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(1-methylimidazol-4-yl)pyrazole-4-carbaldehyde is Cn1cnc(-n2cc(C=O)cn2)c1.
What is the InChIKey of 1-(1-methylimidazol-4-yl)pyrazole-4-carbaldehyde?
The InChIKey is IQUSSGUFGHSTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c1-11-4-8(9-6-11)12-3-7(5-13)2-10-12/h2-6H,1H3.
What are the key properties of 1-(1-methylimidazol-4-yl)pyrazole-4-carbaldehyde?
1-(1-methylimidazol-4-yl)pyrazole-4-carbaldehyde has a molecular weight of 176.18 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-4-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 86641655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).