(1-methylpyrazol-3-yl)-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone

C19H22N8O3 — CID 134790078

IUPAC(1-methylpyrazol-3-yl)-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone
SMILESCn1ccc(C(=O)N2CC3ON=C(C(=O)N4CCN(c5ncccn5)CC4)C3C2)n1
InChIInChI=1S/C19H22N8O3/c1-24-6-3-14(22-24)17(28)27-11-13-15(12-27)30-23-16(13)18(29)25-7-9-26(10-8-25)19-20-4-2-5-21-19/h2-6,13,15H,7-12H2,1H3
InChIKeyFVYKPOWUPIMONL-UHFFFAOYSA-N
MW410.44 g/mol
LogP-0.61
Rot. Bonds3

About (1-methylpyrazol-3-yl)-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone

(1-methylpyrazol-3-yl)-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone (PubChem CID 134790078) has the molecular formula C19H22N8O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is (1-methylpyrazol-3-yl)-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrazol-3-yl)-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone
PubChem CID134790078
Molecular FormulaC19H22N8O3
Molecular Weight410.44 g/mol
Exact Mass410.18
IUPAC Name(1-methylpyrazol-3-yl)-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone
SMILESCn1ccc(C(=O)N2CC3ON=C(C(=O)N4CCN(c5ncccn5)CC4)C3C2)n1
InChIInChI=1S/C19H22N8O3/c1-24-6-3-14(22-24)17(28)27-11-13-15(12-27)30-23-16(13)18(29)25-7-9-26(10-8-25)19-20-4-2-5-21-19/h2-6,13,15H,7-12H2,1H3
InChIKeyFVYKPOWUPIMONL-UHFFFAOYSA-N
XLogP-0.61
TPSA109.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-3-yl)-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone?
The IUPAC name of (1-methylpyrazol-3-yl)-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone (CID 134790078) is (1-methylpyrazol-3-yl)-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone.
What is the SMILES notation for (1-methylpyrazol-3-yl)-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone?
The canonical SMILES for (1-methylpyrazol-3-yl)-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone is Cn1ccc(C(=O)N2CC3ON=C(C(=O)N4CCN(c5ncccn5)CC4)C3C2)n1.
What is the InChIKey of (1-methylpyrazol-3-yl)-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone?
The InChIKey is FVYKPOWUPIMONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O3/c1-24-6-3-14(22-24)17(28)27-11-13-15(12-27)30-23-16(13)18(29)25-7-9-26(10-8-25)19-20-4-2-5-21-19/h2-6,13,15H,7-12H2,1H3.
What are the key properties of (1-methylpyrazol-3-yl)-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone?
(1-methylpyrazol-3-yl)-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone has a molecular weight of 410.44 g/mol, XLogP of -0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-3-yl)-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone is sourced from PubChem (CID 134790078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).