4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde

C14H10F3N3O2 — CID 174163488

IUPAC4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde
SMILESO=Cc1cnn2c1C(=O)N(c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C14H10F3N3O2/c15-14(16,17)10-1-3-11(4-2-10)19-5-6-20-12(13(19)22)9(8-21)7-18-20/h1-4,7-8H,5-6H2
InChIKeyPYSWKYLKAPQWDT-UHFFFAOYSA-N
MW309.25 g/mol
LogP2.37
Rot. Bonds2

About 4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde

4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde (PubChem CID 174163488) has the molecular formula C14H10F3N3O2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde.

Molecular Properties

Compound Name4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde
PubChem CID174163488
Molecular FormulaC14H10F3N3O2
Molecular Weight309.25 g/mol
Exact Mass309.07
IUPAC Name4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde
SMILESO=Cc1cnn2c1C(=O)N(c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C14H10F3N3O2/c15-14(16,17)10-1-3-11(4-2-10)19-5-6-20-12(13(19)22)9(8-21)7-18-20/h1-4,7-8H,5-6H2
InChIKeyPYSWKYLKAPQWDT-UHFFFAOYSA-N
XLogP2.37
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-5-[4-(trifluoromethylsulfanyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde
CID 170712949
7-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbaldehyde
CID 134463471
4-(methylamino)pyridine-2-carbonitrile;4-oxo-5-[4-(2,2,2-trifluoroethoxymethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde
CID 170712865
3-[3-[(Z)-prop-1-enyl]imidazo[1,2-a]pyridin-6-yl]-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 163633411
3-ethenyl-2-ethyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 151512180
(7S)-3-[(E)-hydroxyiminomethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118696560
3-cyano-4-methoxy-N-[4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 170712845
ethane;2-methoxy-5-(methylamino)benzonitrile;4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde
CID 170713484
2-(methylamino)-1-[3-(methylamino)phenyl]ethanone;1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbaldehyde
CID 142336847
3-methylidene-1-[4-(trifluoromethyl)phenyl]azetidin-2-one
CID 125489925
6-fluoro-1-oxo-N-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 134463396
4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 152616780

Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde?
The IUPAC name of 4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde (CID 174163488) is 4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde.
What is the SMILES notation for 4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde?
The canonical SMILES for 4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde is O=Cc1cnn2c1C(=O)N(c1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde?
The InChIKey is PYSWKYLKAPQWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O2/c15-14(16,17)10-1-3-11(4-2-10)19-5-6-20-12(13(19)22)9(8-21)7-18-20/h1-4,7-8H,5-6H2.
What are the key properties of 4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde?
4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde has a molecular weight of 309.25 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde is sourced from PubChem (CID 174163488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).