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

C14H10F3N3O2S — CID 170712949

IUPAC4-oxo-5-[4-(trifluoromethylsulfanyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde
SMILESO=Cc1cnn2c1C(=O)N(c1ccc(SC(F)(F)F)cc1)CC2
InChIInChI=1S/C14H10F3N3O2S/c15-14(16,17)23-11-3-1-10(2-4-11)19-5-6-20-12(13(19)22)9(8-21)7-18-20/h1-4,7-8H,5-6H2
InChIKeyAVCMGZNFCMDBOH-UHFFFAOYSA-N
MW341.31 g/mol
LogP2.97
Rot. Bonds3

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

4-oxo-5-[4-(trifluoromethylsulfanyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde (PubChem CID 170712949) has the molecular formula C14H10F3N3O2S and a molecular weight of 341.31 g/mol. Its IUPAC name is 4-oxo-5-[4-(trifluoromethylsulfanyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde.

Molecular Properties

Compound Name4-oxo-5-[4-(trifluoromethylsulfanyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde
PubChem CID170712949
Molecular FormulaC14H10F3N3O2S
Molecular Weight341.31 g/mol
Exact Mass341.04
IUPAC Name4-oxo-5-[4-(trifluoromethylsulfanyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde
SMILESO=Cc1cnn2c1C(=O)N(c1ccc(SC(F)(F)F)cc1)CC2
InChIInChI=1S/C14H10F3N3O2S/c15-14(16,17)23-11-3-1-10(2-4-11)19-5-6-20-12(13(19)22)9(8-21)7-18-20/h1-4,7-8H,5-6H2
InChIKeyAVCMGZNFCMDBOH-UHFFFAOYSA-N
XLogP2.97
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 52.97
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

4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde
CID 174163488
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
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
3-hydroxy-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
CID 140977118
4-(chloromethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidin-2-one
CID 168508919
7-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbaldehyde
CID 134463471
5-oxo-1-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid
CID 168691782
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
1-[4-(trifluoromethylsulfanyl)phenyl]-2,5-dihydrotetrazole-5-carbaldehyde
CID 174495003
3-ethenyl-2-ethyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 151512180
ethyl 5-(4-benzoylphenyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate
CID 170713520
N-(3-cyanophenyl)-5-[4-(1,1-difluoropropyl)phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 170712893

Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-[4-(trifluoromethylsulfanyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde?
The IUPAC name of 4-oxo-5-[4-(trifluoromethylsulfanyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde (CID 170712949) is 4-oxo-5-[4-(trifluoromethylsulfanyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde.
What is the SMILES notation for 4-oxo-5-[4-(trifluoromethylsulfanyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde?
The canonical SMILES for 4-oxo-5-[4-(trifluoromethylsulfanyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde is O=Cc1cnn2c1C(=O)N(c1ccc(SC(F)(F)F)cc1)CC2.
What is the InChIKey of 4-oxo-5-[4-(trifluoromethylsulfanyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde?
The InChIKey is AVCMGZNFCMDBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O2S/c15-14(16,17)23-11-3-1-10(2-4-11)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-(trifluoromethylsulfanyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde?
4-oxo-5-[4-(trifluoromethylsulfanyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde has a molecular weight of 341.31 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-[4-(trifluoromethylsulfanyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carbaldehyde is sourced from PubChem (CID 170712949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).