5-butan-2-yl-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one

C12H18N4O — CID 76848789

IUPAC5-butan-2-yl-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILESCCC(C)C1=NC2C(=NN=C2C(C)C)C(=O)N1
InChIInChI=1S/C12H18N4O/c1-5-7(4)11-13-9-8(6(2)3)15-16-10(9)12(17)14-11/h6-7,9H,5H2,1-4H3,(H,13,14,17)
InChIKeyRPJCNPAFBDOVLX-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.40
Rot. Bonds3

About 5-butan-2-yl-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one

5-butan-2-yl-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 76848789) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 5-butan-2-yl-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-butan-2-yl-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
PubChem CID76848789
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name5-butan-2-yl-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILESCCC(C)C1=NC2C(=NN=C2C(C)C)C(=O)N1
InChIInChI=1S/C12H18N4O/c1-5-7(4)11-13-9-8(6(2)3)15-16-10(9)12(17)14-11/h6-7,9H,5H2,1-4H3,(H,13,14,17)
InChIKeyRPJCNPAFBDOVLX-UHFFFAOYSA-N
XLogP1.40
TPSA66.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 5-butan-2-yl-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one (CID 76848789) is 5-butan-2-yl-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-butan-2-yl-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 5-butan-2-yl-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one is CCC(C)C1=NC2C(=NN=C2C(C)C)C(=O)N1.
What is the InChIKey of 5-butan-2-yl-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is RPJCNPAFBDOVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-5-7(4)11-13-9-8(6(2)3)15-16-10(9)12(17)14-11/h6-7,9H,5H2,1-4H3,(H,13,14,17).
What are the key properties of 5-butan-2-yl-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
5-butan-2-yl-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 234.30 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 76848789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).