[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C22H28N6O — CID 164688378

IUPAC[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCc1cc(C)n(Cc2cccc(C(=O)N3Cc4nnc(C(C)C)n4[C@@H](C)C3)c2)n1
InChIInChI=1S/C22H28N6O/c1-14(2)21-24-23-20-13-26(11-17(5)28(20)21)22(29)19-8-6-7-18(10-19)12-27-16(4)9-15(3)25-27/h6-10,14,17H,11-13H2,1-5H3/t17-/m0/s1
InChIKeyRRBCYUFZVQTMPJ-KRWDZBQOSA-N
MW392.51 g/mol
LogP3.48
Rot. Bonds4

About [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 164688378) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID164688378
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCc1cc(C)n(Cc2cccc(C(=O)N3Cc4nnc(C(C)C)n4[C@@H](C)C3)c2)n1
InChIInChI=1S/C22H28N6O/c1-14(2)21-24-23-20-13-26(11-17(5)28(20)21)22(29)19-8-6-7-18(10-19)12-27-16(4)9-15(3)25-27/h6-10,14,17H,11-13H2,1-5H3/t17-/m0/s1
InChIKeyRRBCYUFZVQTMPJ-KRWDZBQOSA-N
XLogP3.48
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone with MolForge

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Related Compounds

[4-(3,5-dimethylpyrazol-1-yl)phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 164694244
[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 164691336
[(3R)-3-aminopyrrolidin-1-yl]-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 119410639
1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118440
(3R)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-3-carboxylic acid
CID 124576726
(3-methyl-1,2-oxazol-5-yl)-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 164688648
(3-fluoro-5-methylphenyl)-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 164694013
[(3R)-3-aminopyrrolidin-1-yl]-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone;hydrochloride
CID 119410638
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone
CID 35324290
2-[1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]pyrrolidin-3-yl]acetamide
CID 131961725
(4-aminopiperidin-1-yl)-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone;hydrochloride
CID 119374195
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 95155111

Frequently Asked Questions

What is the IUPAC name of [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 164688378) is [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is Cc1cc(C)n(Cc2cccc(C(=O)N3Cc4nnc(C(C)C)n4[C@@H](C)C3)c2)n1.
What is the InChIKey of [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is RRBCYUFZVQTMPJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N6O/c1-14(2)21-24-23-20-13-26(11-17(5)28(20)21)22(29)19-8-6-7-18(10-19)12-27-16(4)9-15(3)25-27/h6-10,14,17H,11-13H2,1-5H3/t17-/m0/s1.
What are the key properties of [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 392.51 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 164688378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).