5-chloro-1-(6-chloropyridazin-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C9H3Cl2F3N4O — CID 43145581

IUPAC5-chloro-1-(6-chloropyridazin-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1c(C(F)(F)F)nn(-c2ccc(Cl)nn2)c1Cl
InChIInChI=1S/C9H3Cl2F3N4O/c10-5-1-2-6(16-15-5)18-8(11)4(3-19)7(17-18)9(12,13)14/h1-3H
InChIKeyVZXGCGBAAJTBAK-UHFFFAOYSA-N
MW311.05 g/mol
LogP2.80
Rot. Bonds2

About 5-chloro-1-(6-chloropyridazin-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde

5-chloro-1-(6-chloropyridazin-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 43145581) has the molecular formula C9H3Cl2F3N4O and a molecular weight of 311.05 g/mol. Its IUPAC name is 5-chloro-1-(6-chloropyridazin-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-1-(6-chloropyridazin-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID43145581
Molecular FormulaC9H3Cl2F3N4O
Molecular Weight311.05 g/mol
Exact Mass309.96
IUPAC Name5-chloro-1-(6-chloropyridazin-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1c(C(F)(F)F)nn(-c2ccc(Cl)nn2)c1Cl
InChIInChI=1S/C9H3Cl2F3N4O/c10-5-1-2-6(16-15-5)18-8(11)4(3-19)7(17-18)9(12,13)14/h1-3H
InChIKeyVZXGCGBAAJTBAK-UHFFFAOYSA-N
XLogP2.80
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.05
LogP ≤ 52.80
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 5-chloro-1-(6-chloropyridazin-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-1-(6-chloropyridazin-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 43145581) is 5-chloro-1-(6-chloropyridazin-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-1-(6-chloropyridazin-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-1-(6-chloropyridazin-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde is O=Cc1c(C(F)(F)F)nn(-c2ccc(Cl)nn2)c1Cl.
What is the InChIKey of 5-chloro-1-(6-chloropyridazin-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is VZXGCGBAAJTBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl2F3N4O/c10-5-1-2-6(16-15-5)18-8(11)4(3-19)7(17-18)9(12,13)14/h1-3H.
What are the key properties of 5-chloro-1-(6-chloropyridazin-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-chloro-1-(6-chloropyridazin-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 311.05 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(6-chloropyridazin-3-yl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 43145581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).