(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C15H18N6O — CID 97376747

IUPAC(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCn1cc(CN2C[C@H]3CN(c4cncnc4)C(=O)[C@H]3C2)cn1
InChIInChI=1S/C15H18N6O/c1-19-5-11(2-18-19)6-20-7-12-8-21(15(22)14(12)9-20)13-3-16-10-17-4-13/h2-5,10,12,14H,6-9H2,1H3/t12-,14-/m0/s1
InChIKeyANINZMMZYMXKIO-JSGCOSHPSA-N
MW298.35 g/mol
LogP0.30
Rot. Bonds3

About (3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 97376747) has the molecular formula C15H18N6O and a molecular weight of 298.35 g/mol. Its IUPAC name is (3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID97376747
Molecular FormulaC15H18N6O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCn1cc(CN2C[C@H]3CN(c4cncnc4)C(=O)[C@H]3C2)cn1
InChIInChI=1S/C15H18N6O/c1-19-5-11(2-18-19)6-20-7-12-8-21(15(22)14(12)9-20)13-3-16-10-17-4-13/h2-5,10,12,14H,6-9H2,1H3/t12-,14-/m0/s1
InChIKeyANINZMMZYMXKIO-JSGCOSHPSA-N
XLogP0.30
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 97376747) is (3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is Cn1cc(CN2C[C@H]3CN(c4cncnc4)C(=O)[C@H]3C2)cn1.
What is the InChIKey of (3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is ANINZMMZYMXKIO-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H18N6O/c1-19-5-11(2-18-19)6-20-7-12-8-21(15(22)14(12)9-20)13-3-16-10-17-4-13/h2-5,10,12,14H,6-9H2,1H3/t12-,14-/m0/s1.
What are the key properties of (3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 298.35 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 97376747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).