2-[5-(hydroxymethyl)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1,3-dihydropyrazole-3-carbaldehyde

C14H12F3N5O2 — CID 174601228

IUPAC2-[5-(hydroxymethyl)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1,3-dihydropyrazole-3-carbaldehyde
SMILESO=CC1C(n2cnc(C(F)(F)F)c2)=CNN1c1ccc(CO)cn1
InChIInChI=1S/C14H12F3N5O2/c15-14(16,17)12-5-21(8-19-12)10-4-20-22(11(10)7-24)13-2-1-9(6-23)3-18-13/h1-5,7-8,11,20,23H,6H2
InChIKeyFIZPWDONUIPEDY-UHFFFAOYSA-N
MW339.28 g/mol
LogP1.18
Rot. Bonds4

About 2-[5-(hydroxymethyl)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1,3-dihydropyrazole-3-carbaldehyde

2-[5-(hydroxymethyl)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1,3-dihydropyrazole-3-carbaldehyde (PubChem CID 174601228) has the molecular formula C14H12F3N5O2 and a molecular weight of 339.28 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1,3-dihydropyrazole-3-carbaldehyde.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1,3-dihydropyrazole-3-carbaldehyde
PubChem CID174601228
Molecular FormulaC14H12F3N5O2
Molecular Weight339.28 g/mol
Exact Mass339.09
IUPAC Name2-[5-(hydroxymethyl)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1,3-dihydropyrazole-3-carbaldehyde
SMILESO=CC1C(n2cnc(C(F)(F)F)c2)=CNN1c1ccc(CO)cn1
InChIInChI=1S/C14H12F3N5O2/c15-14(16,17)12-5-21(8-19-12)10-4-20-22(11(10)7-24)13-2-1-9(6-23)3-18-13/h1-5,7-8,11,20,23H,6H2
InChIKeyFIZPWDONUIPEDY-UHFFFAOYSA-N
XLogP1.18
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(trifluoromethyl)imidazol-1-yl]pyrimidine-5-carbaldehyde
CID 134531567
2-(6-piperidin-1-ylpyrimidin-4-yl)-4-[4-(trifluoromethyl)imidazol-1-yl]-1,3-dihydropyrazol-3-ol
CID 174586062
2-[5-(aminomethyl)-2-pyridinyl]-4-pyridin-3-yl-1,3-dihydropyrazole-3-carbaldehyde
CID 174582808
6-[3-oxo-4-[4-(trifluoromethyl)imidazol-1-yl]-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
CID 70300519
2-[5-(2,2-dimethylpropoxy)-2-pyridinyl]-4-pyridin-3-yl-1,3-dihydropyrazole-3-carbaldehyde
CID 174582809
1-[5-(hydroxymethyl)-2-pyridinyl]triazole-4-carbonitrile
CID 137351282
4-[4-(trifluoromethyl)imidazol-1-yl]benzoic acid
CID 175004307
[(3R)-1-[5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-pyridinyl]pyrrolidin-3-yl]methanol
CID 141430929
ethane;5-ethyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyridine
CID 142831358
(6-piperazin-1-yl-3-pyridinyl)methanol
CID 23385573
[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methanol
CID 156826031
4-(hydroxymethyl)-1-[5-(hydroxymethyl)-2-pyridinyl]pyrrolidin-2-one
CID 168664287

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1,3-dihydropyrazole-3-carbaldehyde?
The IUPAC name of 2-[5-(hydroxymethyl)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1,3-dihydropyrazole-3-carbaldehyde (CID 174601228) is 2-[5-(hydroxymethyl)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1,3-dihydropyrazole-3-carbaldehyde.
What is the SMILES notation for 2-[5-(hydroxymethyl)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1,3-dihydropyrazole-3-carbaldehyde?
The canonical SMILES for 2-[5-(hydroxymethyl)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1,3-dihydropyrazole-3-carbaldehyde is O=CC1C(n2cnc(C(F)(F)F)c2)=CNN1c1ccc(CO)cn1.
What is the InChIKey of 2-[5-(hydroxymethyl)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1,3-dihydropyrazole-3-carbaldehyde?
The InChIKey is FIZPWDONUIPEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O2/c15-14(16,17)12-5-21(8-19-12)10-4-20-22(11(10)7-24)13-2-1-9(6-23)3-18-13/h1-5,7-8,11,20,23H,6H2.
What are the key properties of 2-[5-(hydroxymethyl)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1,3-dihydropyrazole-3-carbaldehyde?
2-[5-(hydroxymethyl)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1,3-dihydropyrazole-3-carbaldehyde has a molecular weight of 339.28 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-2-pyridinyl]-4-[4-(trifluoromethyl)imidazol-1-yl]-1,3-dihydropyrazole-3-carbaldehyde is sourced from PubChem (CID 174601228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).