(5S)-3-(1-ethylpyrazol-4-yl)-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one

C19H22N6O — CID 163310331

IUPAC(5S)-3-(1-ethylpyrazol-4-yl)-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCCn1cc(-c2nnc3n2[C@@H](C)C(=O)N(CCc2ccccc2)C3)cn1
InChIInChI=1S/C19H22N6O/c1-3-24-12-16(11-20-24)18-22-21-17-13-23(19(26)14(2)25(17)18)10-9-15-7-5-4-6-8-15/h4-8,11-12,14H,3,9-10,13H2,1-2H3/t14-/m0/s1
InChIKeyOANMTPBKHBZAOB-AWEZNQCLSA-N
MW350.43 g/mol
LogP2.31
Rot. Bonds5

About (5S)-3-(1-ethylpyrazol-4-yl)-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one

(5S)-3-(1-ethylpyrazol-4-yl)-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (PubChem CID 163310331) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is (5S)-3-(1-ethylpyrazol-4-yl)-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

Molecular Properties

Compound Name(5S)-3-(1-ethylpyrazol-4-yl)-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
PubChem CID163310331
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name(5S)-3-(1-ethylpyrazol-4-yl)-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCCn1cc(-c2nnc3n2[C@@H](C)C(=O)N(CCc2ccccc2)C3)cn1
InChIInChI=1S/C19H22N6O/c1-3-24-12-16(11-20-24)18-22-21-17-13-23(19(26)14(2)25(17)18)10-9-15-7-5-4-6-8-15/h4-8,11-12,14H,3,9-10,13H2,1-2H3/t14-/m0/s1
InChIKeyOANMTPBKHBZAOB-AWEZNQCLSA-N
XLogP2.31
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(1-ethylpyrazol-4-yl)-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The IUPAC name of (5S)-3-(1-ethylpyrazol-4-yl)-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (CID 163310331) is (5S)-3-(1-ethylpyrazol-4-yl)-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.
What is the SMILES notation for (5S)-3-(1-ethylpyrazol-4-yl)-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The canonical SMILES for (5S)-3-(1-ethylpyrazol-4-yl)-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is CCn1cc(-c2nnc3n2[C@@H](C)C(=O)N(CCc2ccccc2)C3)cn1.
What is the InChIKey of (5S)-3-(1-ethylpyrazol-4-yl)-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The InChIKey is OANMTPBKHBZAOB-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N6O/c1-3-24-12-16(11-20-24)18-22-21-17-13-23(19(26)14(2)25(17)18)10-9-15-7-5-4-6-8-15/h4-8,11-12,14H,3,9-10,13H2,1-2H3/t14-/m0/s1.
What are the key properties of (5S)-3-(1-ethylpyrazol-4-yl)-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
(5S)-3-(1-ethylpyrazol-4-yl)-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one has a molecular weight of 350.43 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(1-ethylpyrazol-4-yl)-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is sourced from PubChem (CID 163310331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).