5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde

C11H14F3N3O — CID 55010765

IUPAC5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C)c(N(CC(F)(F)F)C2CC2)c1C=O
InChIInChI=1S/C11H14F3N3O/c1-7-9(5-18)10(16(2)15-7)17(8-3-4-8)6-11(12,13)14/h5,8H,3-4,6H2,1-2H3
InChIKeyDSCFBPGDRXNDQV-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.07
Rot. Bonds4

About 5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde

5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde (PubChem CID 55010765) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is 5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde
PubChem CID55010765
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C)c(N(CC(F)(F)F)C2CC2)c1C=O
InChIInChI=1S/C11H14F3N3O/c1-7-9(5-18)10(16(2)15-7)17(8-3-4-8)6-11(12,13)14/h5,8H,3-4,6H2,1-2H3
InChIKeyDSCFBPGDRXNDQV-UHFFFAOYSA-N
XLogP2.07
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.07
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 5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde (CID 55010765) is 5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde is Cc1nn(C)c(N(CC(F)(F)F)C2CC2)c1C=O.
What is the InChIKey of 5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde?
The InChIKey is DSCFBPGDRXNDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c1-7-9(5-18)10(16(2)15-7)17(8-3-4-8)6-11(12,13)14/h5,8H,3-4,6H2,1-2H3.
What are the key properties of 5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde?
5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde has a molecular weight of 261.25 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 55010765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).