(8aR)-7-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C23H22N4O3 — CID 126439989

IUPAC(8aR)-7-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN3C(=O)OC[C@H]3C2)cc1
InChIInChI=1S/C23H22N4O3/c1-16-7-9-17(10-8-16)21-20(14-27(24-21)18-5-3-2-4-6-18)22(28)25-11-12-26-19(13-25)15-30-23(26)29/h2-10,14,19H,11-13,15H2,1H3/t19-/m1/s1
InChIKeyHBZCOWZUUWQFOE-LJQANCHMSA-N
MW402.45 g/mol
LogP3.12
Rot. Bonds3

About (8aR)-7-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

(8aR)-7-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 126439989) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is (8aR)-7-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aR)-7-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID126439989
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name(8aR)-7-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN3C(=O)OC[C@H]3C2)cc1
InChIInChI=1S/C23H22N4O3/c1-16-7-9-17(10-8-16)21-20(14-27(24-21)18-5-3-2-4-6-18)22(28)25-11-12-26-19(13-25)15-30-23(26)29/h2-10,14,19H,11-13,15H2,1H3/t19-/m1/s1
InChIKeyHBZCOWZUUWQFOE-LJQANCHMSA-N
XLogP3.12
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 29202210
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methanone
CID 155492081
(8aS)-7-[2-(4-fluorophenyl)quinoline-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 126452583
(3aS,6aS)-5-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
CID 163317728
[4-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55850978
(3aS,6aR)-5-[3-(4-fluorophenyl)-1-phenylpyrazole-4-carbonyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 162636661
[(3R)-3-aminopyrrolidin-1-yl]-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
CID 119412111
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 52525608
[(3R)-3-hydroxypyrrolidin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone
CID 111561482
3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride
CID 12965031
3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 2360724

Frequently Asked Questions

What is the IUPAC name of (8aR)-7-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of (8aR)-7-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 126439989) is (8aR)-7-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for (8aR)-7-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for (8aR)-7-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN3C(=O)OC[C@H]3C2)cc1.
What is the InChIKey of (8aR)-7-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is HBZCOWZUUWQFOE-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-16-7-9-17(10-8-16)21-20(14-27(24-21)18-5-3-2-4-6-18)22(28)25-11-12-26-19(13-25)15-30-23(26)29/h2-10,14,19H,11-13,15H2,1H3/t19-/m1/s1.
What are the key properties of (8aR)-7-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
(8aR)-7-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 402.45 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-[3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 126439989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).