5-(5-methoxypyridazin-3-yl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C11H9F3N4O3 — CID 19436797

IUPAC5-(5-methoxypyridazin-3-yl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCOc1cnnc(Oc2c(C=O)c(C(F)(F)F)nn2C)c1
InChIInChI=1S/C11H9F3N4O3/c1-18-10(7(5-19)9(17-18)11(12,13)14)21-8-3-6(20-2)4-15-16-8/h3-5H,1-2H3
InChIKeyKVFHTHHRHZJSDE-UHFFFAOYSA-N
MW302.21 g/mol
LogP1.84
Rot. Bonds4

About 5-(5-methoxypyridazin-3-yl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

5-(5-methoxypyridazin-3-yl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 19436797) has the molecular formula C11H9F3N4O3 and a molecular weight of 302.21 g/mol. Its IUPAC name is 5-(5-methoxypyridazin-3-yl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(5-methoxypyridazin-3-yl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID19436797
Molecular FormulaC11H9F3N4O3
Molecular Weight302.21 g/mol
Exact Mass302.06
IUPAC Name5-(5-methoxypyridazin-3-yl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCOc1cnnc(Oc2c(C=O)c(C(F)(F)F)nn2C)c1
InChIInChI=1S/C11H9F3N4O3/c1-18-10(7(5-19)9(17-18)11(12,13)14)21-8-3-6(20-2)4-15-16-8/h3-5H,1-2H3
InChIKeyKVFHTHHRHZJSDE-UHFFFAOYSA-N
XLogP1.84
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxypyridazin-3-yl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-(5-methoxypyridazin-3-yl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 19436797) is 5-(5-methoxypyridazin-3-yl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(5-methoxypyridazin-3-yl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(5-methoxypyridazin-3-yl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is COc1cnnc(Oc2c(C=O)c(C(F)(F)F)nn2C)c1.
What is the InChIKey of 5-(5-methoxypyridazin-3-yl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is KVFHTHHRHZJSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O3/c1-18-10(7(5-19)9(17-18)11(12,13)14)21-8-3-6(20-2)4-15-16-8/h3-5H,1-2H3.
What are the key properties of 5-(5-methoxypyridazin-3-yl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-(5-methoxypyridazin-3-yl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 302.21 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxypyridazin-3-yl)oxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 19436797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).