(3aR,7aR)-1,3a,5,7a-tetrahydropyrazolo[3,4-d]pyrimidin-4-one

C5H6N4O — CID 124538022

IUPAC(3aR,7aR)-1,3a,5,7a-tetrahydropyrazolo[3,4-d]pyrimidin-4-one
SMILESO=C1NC=N[C@@H]2NN=C[C@H]12
InChIInChI=1S/C5H6N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-4,9H,(H,6,7,10)/t3-,4+/m0/s1
InChIKeyBSKPITKSTMETNC-IUYQGCFVSA-N
MW138.13 g/mol
LogP-1.32
Rot. Bonds

About (3aR,7aR)-1,3a,5,7a-tetrahydropyrazolo[3,4-d]pyrimidin-4-one

(3aR,7aR)-1,3a,5,7a-tetrahydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 124538022) has the molecular formula C5H6N4O and a molecular weight of 138.13 g/mol. Its IUPAC name is (3aR,7aR)-1,3a,5,7a-tetrahydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name(3aR,7aR)-1,3a,5,7a-tetrahydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID124538022
Molecular FormulaC5H6N4O
Molecular Weight138.13 g/mol
Exact Mass138.05
IUPAC Name(3aR,7aR)-1,3a,5,7a-tetrahydropyrazolo[3,4-d]pyrimidin-4-one
SMILESO=C1NC=N[C@@H]2NN=C[C@H]12
InChIInChI=1S/C5H6N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-4,9H,(H,6,7,10)/t3-,4+/m0/s1
InChIKeyBSKPITKSTMETNC-IUYQGCFVSA-N
XLogP-1.32
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1,3a,5,7a-tetrahydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of (3aR,7aR)-1,3a,5,7a-tetrahydropyrazolo[3,4-d]pyrimidin-4-one (CID 124538022) is (3aR,7aR)-1,3a,5,7a-tetrahydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for (3aR,7aR)-1,3a,5,7a-tetrahydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for (3aR,7aR)-1,3a,5,7a-tetrahydropyrazolo[3,4-d]pyrimidin-4-one is O=C1NC=N[C@@H]2NN=C[C@H]12.
What is the InChIKey of (3aR,7aR)-1,3a,5,7a-tetrahydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is BSKPITKSTMETNC-IUYQGCFVSA-N. The full InChI is InChI=1S/C5H6N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-4,9H,(H,6,7,10)/t3-,4+/m0/s1.
What are the key properties of (3aR,7aR)-1,3a,5,7a-tetrahydropyrazolo[3,4-d]pyrimidin-4-one?
(3aR,7aR)-1,3a,5,7a-tetrahydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 138.13 g/mol, XLogP of -1.32, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1,3a,5,7a-tetrahydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 124538022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).