1,3-dimethyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrazole-4-carbaldehyde

C12H14F3N3O — CID 114490277

IUPAC1,3-dimethyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(N2CC=C(C(F)(F)F)CC2)c1C=O
InChIInChI=1S/C12H14F3N3O/c1-8-10(7-19)11(17(2)16-8)18-5-3-9(4-6-18)12(13,14)15/h3,7H,4-6H2,1-2H3
InChIKeyVDLNZBQRJIINTC-UHFFFAOYSA-N
MW273.26 g/mol
LogP2.24
Rot. Bonds2

About 1,3-dimethyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrazole-4-carbaldehyde

1,3-dimethyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrazole-4-carbaldehyde (PubChem CID 114490277) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrazole-4-carbaldehyde
PubChem CID114490277
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name1,3-dimethyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(N2CC=C(C(F)(F)F)CC2)c1C=O
InChIInChI=1S/C12H14F3N3O/c1-8-10(7-19)11(17(2)16-8)18-5-3-9(4-6-18)12(13,14)15/h3,7H,4-6H2,1-2H3
InChIKeyVDLNZBQRJIINTC-UHFFFAOYSA-N
XLogP2.24
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrazole-4-carbaldehyde?
The IUPAC name of 1,3-dimethyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrazole-4-carbaldehyde (CID 114490277) is 1,3-dimethyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrazole-4-carbaldehyde is Cc1nn(C)c(N2CC=C(C(F)(F)F)CC2)c1C=O.
What is the InChIKey of 1,3-dimethyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrazole-4-carbaldehyde?
The InChIKey is VDLNZBQRJIINTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O/c1-8-10(7-19)11(17(2)16-8)18-5-3-9(4-6-18)12(13,14)15/h3,7H,4-6H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrazole-4-carbaldehyde?
1,3-dimethyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrazole-4-carbaldehyde has a molecular weight of 273.26 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 114490277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).