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

C9H12F3N3O — CID 60890811

IUPAC1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(N(C)CC(F)(F)F)c1C=O
InChIInChI=1S/C9H12F3N3O/c1-6-7(4-16)8(15(3)13-6)14(2)5-9(10,11)12/h4H,5H2,1-3H3
InChIKeyLNRPFDMWUHUZGO-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.54
Rot. Bonds3

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

1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde (PubChem CID 60890811) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde
PubChem CID60890811
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(N(C)CC(F)(F)F)c1C=O
InChIInChI=1S/C9H12F3N3O/c1-6-7(4-16)8(15(3)13-6)14(2)5-9(10,11)12/h4H,5H2,1-3H3
InChIKeyLNRPFDMWUHUZGO-UHFFFAOYSA-N
XLogP1.54
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.54
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-[methyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde?
The IUPAC name of 1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde (CID 60890811) is 1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde is Cc1nn(C)c(N(C)CC(F)(F)F)c1C=O.
What is the InChIKey of 1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde?
The InChIKey is LNRPFDMWUHUZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-6-7(4-16)8(15(3)13-6)14(2)5-9(10,11)12/h4H,5H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde?
1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde has a molecular weight of 235.21 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazole-4-carbaldehyde is sourced from PubChem (CID 60890811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).