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

C13H20N4O — CID 76848805

IUPAC5-(3-methylbutyl)-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILESCC(C)CCC1=NC2C(=NN=C2C(C)C)C(=O)N1
InChIInChI=1S/C13H20N4O/c1-7(2)5-6-9-14-11-10(8(3)4)16-17-12(11)13(18)15-9/h7-8,11H,5-6H2,1-4H3,(H,14,15,18)
InChIKeyDXLOTBCMJMBQTQ-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.79
Rot. Bonds4

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

5-(3-methylbutyl)-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 76848805) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 5-(3-methylbutyl)-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(3-methylbutyl)-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
PubChem CID76848805
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name5-(3-methylbutyl)-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILESCC(C)CCC1=NC2C(=NN=C2C(C)C)C(=O)N1
InChIInChI=1S/C13H20N4O/c1-7(2)5-6-9-14-11-10(8(3)4)16-17-12(11)13(18)15-9/h7-8,11H,5-6H2,1-4H3,(H,14,15,18)
InChIKeyDXLOTBCMJMBQTQ-UHFFFAOYSA-N
XLogP1.79
TPSA66.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutyl)-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 5-(3-methylbutyl)-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one (CID 76848805) is 5-(3-methylbutyl)-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-(3-methylbutyl)-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 5-(3-methylbutyl)-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one is CC(C)CCC1=NC2C(=NN=C2C(C)C)C(=O)N1.
What is the InChIKey of 5-(3-methylbutyl)-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is DXLOTBCMJMBQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-7(2)5-6-9-14-11-10(8(3)4)16-17-12(11)13(18)15-9/h7-8,11H,5-6H2,1-4H3,(H,14,15,18).
What are the key properties of 5-(3-methylbutyl)-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
5-(3-methylbutyl)-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 248.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutyl)-3-propan-2-yl-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 76848805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).