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

C11H16F3N3O — CID 55010238

IUPAC1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(N(CC(F)(F)F)C(C)C)c1C=O
InChIInChI=1S/C11H16F3N3O/c1-7(2)17(6-11(12,13)14)10-9(5-18)8(3)15-16(10)4/h5,7H,6H2,1-4H3
InChIKeyONNXAEAILAJBHA-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.32
Rot. Bonds4

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

1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde (PubChem CID 55010238) has the molecular formula C11H16F3N3O and a molecular weight of 263.26 g/mol. Its IUPAC name is 1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde
PubChem CID55010238
Molecular FormulaC11H16F3N3O
Molecular Weight263.26 g/mol
Exact Mass263.12
IUPAC Name1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(N(CC(F)(F)F)C(C)C)c1C=O
InChIInChI=1S/C11H16F3N3O/c1-7(2)17(6-11(12,13)14)10-9(5-18)8(3)15-16(10)4/h5,7H,6H2,1-4H3
InChIKeyONNXAEAILAJBHA-UHFFFAOYSA-N
XLogP2.32
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde?
The IUPAC name of 1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde (CID 55010238) is 1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde is Cc1nn(C)c(N(CC(F)(F)F)C(C)C)c1C=O.
What is the InChIKey of 1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde?
The InChIKey is ONNXAEAILAJBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O/c1-7(2)17(6-11(12,13)14)10-9(5-18)8(3)15-16(10)4/h5,7H,6H2,1-4H3.
What are the key properties of 1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde?
1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde has a molecular weight of 263.26 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde is sourced from PubChem (CID 55010238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).