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

C20H24N6O — CID 163317108

IUPAC(5S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCc1n[nH]c(C)c1Cc1nnc2n1[C@@H](C)C(=O)N(CCc1ccccc1)C2
InChIInChI=1S/C20H24N6O/c1-13-17(14(2)22-21-13)11-18-23-24-19-12-25(20(27)15(3)26(18)19)10-9-16-7-5-4-6-8-16/h4-8,15H,9-12H2,1-3H3,(H,21,22)/t15-/m0/s1
InChIKeyVTBPYTBHAJHAPO-HNNXBMFYSA-N
MW364.45 g/mol
LogP2.35
Rot. Bonds5

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

(5S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (PubChem CID 163317108) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is (5S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

Molecular Properties

Compound Name(5S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
PubChem CID163317108
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name(5S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESCc1n[nH]c(C)c1Cc1nnc2n1[C@@H](C)C(=O)N(CCc1ccccc1)C2
InChIInChI=1S/C20H24N6O/c1-13-17(14(2)22-21-13)11-18-23-24-19-12-25(20(27)15(3)26(18)19)10-9-16-7-5-4-6-8-16/h4-8,15H,9-12H2,1-3H3,(H,21,22)/t15-/m0/s1
InChIKeyVTBPYTBHAJHAPO-HNNXBMFYSA-N
XLogP2.35
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The IUPAC name of (5S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (CID 163317108) is (5S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-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-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The canonical SMILES for (5S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is Cc1n[nH]c(C)c1Cc1nnc2n1[C@@H](C)C(=O)N(CCc1ccccc1)C2.
What is the InChIKey of (5S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The InChIKey is VTBPYTBHAJHAPO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N6O/c1-13-17(14(2)22-21-13)11-18-23-24-19-12-25(20(27)15(3)26(18)19)10-9-16-7-5-4-6-8-16/h4-8,15H,9-12H2,1-3H3,(H,21,22)/t15-/m0/s1.
What are the key properties of (5S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
(5S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one has a molecular weight of 364.45 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methyl-7-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is sourced from PubChem (CID 163317108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).