5-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

C15H11F4N3O3 — CID 155912597

IUPAC5-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CCN(Cc1cccc(C(F)(F)F)c1F)C2=O
InChIInChI=1S/C15H11F4N3O3/c16-12-8(2-1-3-9(12)15(17,18)19)7-21-4-5-22-11(13(21)23)6-10(20-22)14(24)25/h1-3,6H,4-5,7H2,(H,24,25)
InChIKeyHKFONTDLDFEVRF-UHFFFAOYSA-N
MW357.26 g/mol
LogP2.40
Rot. Bonds3

About 5-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

5-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid (PubChem CID 155912597) has the molecular formula C15H11F4N3O3 and a molecular weight of 357.26 g/mol. Its IUPAC name is 5-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid
PubChem CID155912597
Molecular FormulaC15H11F4N3O3
Molecular Weight357.26 g/mol
Exact Mass357.07
IUPAC Name5-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CCN(Cc1cccc(C(F)(F)F)c1F)C2=O
InChIInChI=1S/C15H11F4N3O3/c16-12-8(2-1-3-9(12)15(17,18)19)7-21-4-5-22-11(13(21)23)6-10(20-22)14(24)25/h1-3,6H,4-5,7H2,(H,24,25)
InChIKeyHKFONTDLDFEVRF-UHFFFAOYSA-N
XLogP2.40
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-5-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 155916193
4-oxo-5-(4-phenylbutyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 155912974
5-[(2-chlorophenyl)methyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 46169273
5-[(2,3-difluorophenyl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 123551618
5-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 24716003
N-butan-2-yl-5-[(2-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 24715546
2-(4-benzylpiperidine-1-carbonyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 46077340
N-cyclohexyl-5-[(2-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 46077194
N-[(1R)-1,2-diphenylethyl]-5-[(2-fluorophenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 93006117
N-[(4-fluorophenyl)methyl]-4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 46077354
2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-[(2-fluorophenyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 46077212
5-[(2-chlorophenyl)methyl]-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 46077476

Frequently Asked Questions

What is the IUPAC name of 5-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid (CID 155912597) is 5-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid is O=C(O)c1cc2n(n1)CCN(Cc1cccc(C(F)(F)F)c1F)C2=O.
What is the InChIKey of 5-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid?
The InChIKey is HKFONTDLDFEVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N3O3/c16-12-8(2-1-3-9(12)15(17,18)19)7-21-4-5-22-11(13(21)23)6-10(20-22)14(24)25/h1-3,6H,4-5,7H2,(H,24,25).
What are the key properties of 5-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid?
5-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid has a molecular weight of 357.26 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 155912597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).