5-methyl-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dihydropyrazole-3-carbaldehyde

C18H16F3N3O — CID 175269430

IUPAC5-methyl-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dihydropyrazole-3-carbaldehyde
SMILESCC1=C(Cc2cccc(C(F)(F)F)c2)C(C=O)N(c2ccccn2)N1
InChIInChI=1S/C18H16F3N3O/c1-12-15(10-13-5-4-6-14(9-13)18(19,20)21)16(11-25)24(23-12)17-7-2-3-8-22-17/h2-9,11,16,23H,10H2,1H3
InChIKeyGISILDXDVHUIHS-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.51
Rot. Bonds4

About 5-methyl-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dihydropyrazole-3-carbaldehyde

5-methyl-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dihydropyrazole-3-carbaldehyde (PubChem CID 175269430) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 5-methyl-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dihydropyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-methyl-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dihydropyrazole-3-carbaldehyde
PubChem CID175269430
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name5-methyl-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dihydropyrazole-3-carbaldehyde
SMILESCC1=C(Cc2cccc(C(F)(F)F)c2)C(C=O)N(c2ccccn2)N1
InChIInChI=1S/C18H16F3N3O/c1-12-15(10-13-5-4-6-14(9-13)18(19,20)21)16(11-25)24(23-12)17-7-2-3-8-22-17/h2-9,11,16,23H,10H2,1H3
InChIKeyGISILDXDVHUIHS-UHFFFAOYSA-N
XLogP3.51
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
CID 46834058
2-pyridin-2-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
CID 178069330
2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 121010377
1-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 122368794
5-[[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carbaldehyde
CID 157346650
6-methyl-3-[[3-(trifluoromethyl)phenyl]methoxy]pyridine-2-carbaldehyde
CID 78929099
N-methyl-1-pyridin-2-yl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 62600521
6-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridin-2-one
CID 154239731
2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 117087020
3-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrazolo[4,3-c]pyridine
CID 153204005
1-pyridin-2-yl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 110452554
5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one
CID 141273226

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dihydropyrazole-3-carbaldehyde?
The IUPAC name of 5-methyl-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dihydropyrazole-3-carbaldehyde (CID 175269430) is 5-methyl-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dihydropyrazole-3-carbaldehyde.
What is the SMILES notation for 5-methyl-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dihydropyrazole-3-carbaldehyde?
The canonical SMILES for 5-methyl-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dihydropyrazole-3-carbaldehyde is CC1=C(Cc2cccc(C(F)(F)F)c2)C(C=O)N(c2ccccn2)N1.
What is the InChIKey of 5-methyl-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dihydropyrazole-3-carbaldehyde?
The InChIKey is GISILDXDVHUIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c1-12-15(10-13-5-4-6-14(9-13)18(19,20)21)16(11-25)24(23-12)17-7-2-3-8-22-17/h2-9,11,16,23H,10H2,1H3.
What are the key properties of 5-methyl-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dihydropyrazole-3-carbaldehyde?
5-methyl-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dihydropyrazole-3-carbaldehyde has a molecular weight of 347.34 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-dihydropyrazole-3-carbaldehyde is sourced from PubChem (CID 175269430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).