(5R)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;formic acid

C18H20N6O3 — CID 166599504

IUPAC(5R)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;formic acid
SMILESCc1cc(-c2nnc3n2[C@H](C)C(=O)N(Cc2ccccc2)C3)n[nH]1.O=CO
InChIInChI=1S/C17H18N6O.CH2O2/c1-11-8-14(19-18-11)16-21-20-15-10-22(17(24)12(2)23(15)16)9-13-6-4-3-5-7-13;2-1-3/h3-8,12H,9-10H2,1-2H3,(H,18,19);1H,(H,2,3)/t12-;/m1./s1
InChIKeyWRKAFKUXHAVGNC-UTONKHPSSA-N
MW368.40 g/mol
LogP1.78
Rot. Bonds3

About (5R)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;formic acid

(5R)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;formic acid (PubChem CID 166599504) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is (5R)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;formic acid.

Molecular Properties

Compound Name(5R)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;formic acid
PubChem CID166599504
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name(5R)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;formic acid
SMILESCc1cc(-c2nnc3n2[C@H](C)C(=O)N(Cc2ccccc2)C3)n[nH]1.O=CO
InChIInChI=1S/C17H18N6O.CH2O2/c1-11-8-14(19-18-11)16-21-20-15-10-22(17(24)12(2)23(15)16)9-13-6-4-3-5-7-13;2-1-3/h3-8,12H,9-10H2,1-2H3,(H,18,19);1H,(H,2,3)/t12-;/m1./s1
InChIKeyWRKAFKUXHAVGNC-UTONKHPSSA-N
XLogP1.78
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163312961
(5S)-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163310455
(5S)-7-benzyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163315618
(5S)-7-benzyl-5-methyl-3-pyridin-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163310785
(5S)-7-benzyl-5-methyl-3-(1-methylpyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163312275
(5R)-7-benzyl-3-(2-chlorophenyl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163308715
(5R)-7-benzyl-5-methyl-3-(3-methyl-1,2-oxazol-5-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163307619
(5S)-7-benzyl-5-methyl-3-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163314441
(5S)-3-(2-aminoethyl)-7-benzyl-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 164700140
(5S)-7-[(3-fluorophenyl)methyl]-5-methyl-3-(5-methyl-1H-imidazol-4-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 164695993
(5R)-7-benzyl-5-methyl-3-(pyridin-3-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 164689494
(5R)-3-(5-cyclopropyl-1H-pyrazol-3-yl)-5-methyl-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163313636

Frequently Asked Questions

What is the IUPAC name of (5R)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;formic acid?
The IUPAC name of (5R)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;formic acid (CID 166599504) is (5R)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;formic acid.
What is the SMILES notation for (5R)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;formic acid?
The canonical SMILES for (5R)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;formic acid is Cc1cc(-c2nnc3n2[C@H](C)C(=O)N(Cc2ccccc2)C3)n[nH]1.O=CO.
What is the InChIKey of (5R)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;formic acid?
The InChIKey is WRKAFKUXHAVGNC-UTONKHPSSA-N. The full InChI is InChI=1S/C17H18N6O.CH2O2/c1-11-8-14(19-18-11)16-21-20-15-10-22(17(24)12(2)23(15)16)9-13-6-4-3-5-7-13;2-1-3/h3-8,12H,9-10H2,1-2H3,(H,18,19);1H,(H,2,3)/t12-;/m1./s1.
What are the key properties of (5R)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;formic acid?
(5R)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;formic acid has a molecular weight of 368.40 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-benzyl-5-methyl-3-(5-methyl-1H-pyrazol-3-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;formic acid is sourced from PubChem (CID 166599504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).