1-methylpiperidine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde

C20H21F3N4O — CID 144817254

IUPAC1-methylpiperidine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde
SMILESCN1CCCCC1.O=Cc1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C14H8F3N3O.C6H13N/c15-14(16,17)12-7-11(9-4-2-1-3-5-9)18-13-6-10(8-21)19-20(12)13;1-7-5-3-2-4-6-7/h1-8H;2-6H2,1H3
InChIKeyOFNQKTJZOMTYGN-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.33
Rot. Bonds2

About 1-methylpiperidine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde

1-methylpiperidine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde (PubChem CID 144817254) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is 1-methylpiperidine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name1-methylpiperidine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde
PubChem CID144817254
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC Name1-methylpiperidine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde
SMILESCN1CCCCC1.O=Cc1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C14H8F3N3O.C6H13N/c15-14(16,17)12-7-11(9-4-2-1-3-5-9)18-13-6-10(8-21)19-20(12)13;1-7-5-3-2-4-6-7/h1-8H;2-6H2,1H3
InChIKeyOFNQKTJZOMTYGN-UHFFFAOYSA-N
XLogP4.33
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 655493
3,4-dihydro-1H-isoquinolin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1219631
2-methyl-1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azocane-5-carboxylic acid
CID 143022828
(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 2975894
1,3-benzodioxol-5-amine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 171932564
2-(3-bromophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 15991295
cyclooctyl-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 174178718
N-(cyanomethyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3500033
2-methyl-5-phenyl-7-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrazolo[1,5-a]pyrimidine
CID 17132278
N-(2,3-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1015607
2-methylsulfanyl-5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1255621
5-(4-ethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 4771477

Frequently Asked Questions

What is the IUPAC name of 1-methylpiperidine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde?
The IUPAC name of 1-methylpiperidine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde (CID 144817254) is 1-methylpiperidine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde.
What is the SMILES notation for 1-methylpiperidine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde?
The canonical SMILES for 1-methylpiperidine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde is CN1CCCCC1.O=Cc1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of 1-methylpiperidine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde?
The InChIKey is OFNQKTJZOMTYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O.C6H13N/c15-14(16,17)12-7-11(9-4-2-1-3-5-9)18-13-6-10(8-21)19-20(12)13;1-7-5-3-2-4-6-7/h1-8H;2-6H2,1H3.
What are the key properties of 1-methylpiperidine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde?
1-methylpiperidine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde has a molecular weight of 390.41 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpiperidine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbaldehyde is sourced from PubChem (CID 144817254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).