formic acid;methyl 5-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate

C22H23N5O5 — CID 166598099

IUPACformic acid;methyl 5-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(C(=O)N2Cc3nnc(C)n3[C@H](Cc3ccccc3)C2)c1.O=CO
InChIInChI=1S/C21H21N5O3.CH2O2/c1-14-23-24-19-13-25(12-18(26(14)19)8-15-6-4-3-5-7-15)20(27)16-9-17(11-22-10-16)21(28)29-2;2-1-3/h3-7,9-11,18H,8,12-13H2,1-2H3;1H,(H,2,3)/t18-;/m1./s1
InChIKeyKLNRXRMMXOOXRD-GMUIIQOCSA-N
MW437.46 g/mol
LogP1.91
Rot. Bonds4

About formic acid;methyl 5-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate

formic acid;methyl 5-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate (PubChem CID 166598099) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is formic acid;methyl 5-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameformic acid;methyl 5-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate
PubChem CID166598099
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC Nameformic acid;methyl 5-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(C(=O)N2Cc3nnc(C)n3[C@H](Cc3ccccc3)C2)c1.O=CO
InChIInChI=1S/C21H21N5O3.CH2O2/c1-14-23-24-19-13-25(12-18(26(14)19)8-15-6-4-3-5-7-15)20(27)16-9-17(11-22-10-16)21(28)29-2;2-1-3/h3-7,9-11,18H,8,12-13H2,1-2H3;1H,(H,2,3)/t18-;/m1./s1
InChIKeyKLNRXRMMXOOXRD-GMUIIQOCSA-N
XLogP1.91
TPSA127.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-methoxy-2-pyridinyl)methanone
CID 164698739
(5-chloro-3-pyridinyl)-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 164690211
[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-cyclopropyl-1,2-oxazol-5-yl)methanone
CID 164688246
5-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 164692268
1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one;formic acid
CID 171316666
[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone
CID 164696498
methyl 6-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate
CID 164700162
1-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4,4,4-trifluorobutan-1-one
CID 164692015
[(5S)-3-benzyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-fluoro-3-pyridinyl)methanone
CID 164697566
1-[(2S)-2-benzyl-4-(5-propan-2-yloxypyridine-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 172888204
(6S)-6-benzyl-1-[(3-methoxyphenyl)methyl]-4-(6-methylpyridine-3-carbonyl)piperazin-2-one
CID 122600835
formic acid;methyl 5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxylate
CID 172896748

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 5-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate?
The IUPAC name of formic acid;methyl 5-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate (CID 166598099) is formic acid;methyl 5-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate.
What is the SMILES notation for formic acid;methyl 5-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate?
The canonical SMILES for formic acid;methyl 5-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate is COC(=O)c1cncc(C(=O)N2Cc3nnc(C)n3[C@H](Cc3ccccc3)C2)c1.O=CO.
What is the InChIKey of formic acid;methyl 5-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate?
The InChIKey is KLNRXRMMXOOXRD-GMUIIQOCSA-N. The full InChI is InChI=1S/C21H21N5O3.CH2O2/c1-14-23-24-19-13-25(12-18(26(14)19)8-15-6-4-3-5-7-15)20(27)16-9-17(11-22-10-16)21(28)29-2;2-1-3/h3-7,9-11,18H,8,12-13H2,1-2H3;1H,(H,2,3)/t18-;/m1./s1.
What are the key properties of formic acid;methyl 5-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate?
formic acid;methyl 5-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate has a molecular weight of 437.46 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 5-[(5R)-5-benzyl-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridine-3-carboxylate is sourced from PubChem (CID 166598099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).