1,3-dimethyl-5-[propyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde

C11H16F3N3O — CID 55010867

IUPAC1,3-dimethyl-5-[propyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde
SMILESCCCN(CC(F)(F)F)c1c(C=O)c(C)nn1C
InChIInChI=1S/C11H16F3N3O/c1-4-5-17(7-11(12,13)14)10-9(6-18)8(2)15-16(10)3/h6H,4-5,7H2,1-3H3
InChIKeyBAXHQGHEJDTMMX-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.32
Rot. Bonds5

About 1,3-dimethyl-5-[propyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde

1,3-dimethyl-5-[propyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde (PubChem CID 55010867) has the molecular formula C11H16F3N3O and a molecular weight of 263.26 g/mol. Its IUPAC name is 1,3-dimethyl-5-[propyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-5-[propyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde
PubChem CID55010867
Molecular FormulaC11H16F3N3O
Molecular Weight263.26 g/mol
Exact Mass263.12
IUPAC Name1,3-dimethyl-5-[propyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde
SMILESCCCN(CC(F)(F)F)c1c(C=O)c(C)nn1C
InChIInChI=1S/C11H16F3N3O/c1-4-5-17(7-11(12,13)14)10-9(6-18)8(2)15-16(10)3/h6H,4-5,7H2,1-3H3
InChIKeyBAXHQGHEJDTMMX-UHFFFAOYSA-N
XLogP2.32
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.32
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 1,3-dimethyl-5-[propyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde?
The IUPAC name of 1,3-dimethyl-5-[propyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde (CID 55010867) is 1,3-dimethyl-5-[propyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-5-[propyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-5-[propyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde is CCCN(CC(F)(F)F)c1c(C=O)c(C)nn1C.
What is the InChIKey of 1,3-dimethyl-5-[propyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde?
The InChIKey is BAXHQGHEJDTMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O/c1-4-5-17(7-11(12,13)14)10-9(6-18)8(2)15-16(10)3/h6H,4-5,7H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[propyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde?
1,3-dimethyl-5-[propyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde has a molecular weight of 263.26 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[propyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde is sourced from PubChem (CID 55010867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).