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

C14H22N4O — CID 76848804

IUPAC5-(2-methylbutyl)-3-(2-methylpropyl)-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILESCCC(C)CC1=NC2C(CC(C)C)=NN=C2C(=O)N1
InChIInChI=1S/C14H22N4O/c1-5-9(4)7-11-15-12-10(6-8(2)3)17-18-13(12)14(19)16-11/h8-9,12H,5-7H2,1-4H3,(H,15,16,19)
InChIKeyUKXRDCYQTVOLMP-UHFFFAOYSA-N
MW262.36 g/mol
LogP2.18
Rot. Bonds5

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

5-(2-methylbutyl)-3-(2-methylpropyl)-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 76848804) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 5-(2-methylbutyl)-3-(2-methylpropyl)-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(2-methylbutyl)-3-(2-methylpropyl)-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
PubChem CID76848804
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name5-(2-methylbutyl)-3-(2-methylpropyl)-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILESCCC(C)CC1=NC2C(CC(C)C)=NN=C2C(=O)N1
InChIInChI=1S/C14H22N4O/c1-5-9(4)7-11-15-12-10(6-8(2)3)17-18-13(12)14(19)16-11/h8-9,12H,5-7H2,1-4H3,(H,15,16,19)
InChIKeyUKXRDCYQTVOLMP-UHFFFAOYSA-N
XLogP2.18
TPSA66.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylbutyl)-3-(2-methylpropyl)-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 5-(2-methylbutyl)-3-(2-methylpropyl)-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one (CID 76848804) is 5-(2-methylbutyl)-3-(2-methylpropyl)-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-(2-methylbutyl)-3-(2-methylpropyl)-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 5-(2-methylbutyl)-3-(2-methylpropyl)-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one is CCC(C)CC1=NC2C(CC(C)C)=NN=C2C(=O)N1.
What is the InChIKey of 5-(2-methylbutyl)-3-(2-methylpropyl)-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is UKXRDCYQTVOLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-5-9(4)7-11-15-12-10(6-8(2)3)17-18-13(12)14(19)16-11/h8-9,12H,5-7H2,1-4H3,(H,15,16,19).
What are the key properties of 5-(2-methylbutyl)-3-(2-methylpropyl)-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
5-(2-methylbutyl)-3-(2-methylpropyl)-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 262.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylbutyl)-3-(2-methylpropyl)-3a,6-dihydropyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 76848804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).