5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-propan-2-yloxybenzonitrile

C15H13N5O2 — CID 156705020

IUPAC5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ncc3c(=O)[nH][nH]c3n2)cc1C#N
InChIInChI=1S/C15H13N5O2/c1-8(2)22-12-4-3-9(5-10(12)6-16)13-17-7-11-14(18-13)19-20-15(11)21/h3-5,7-8H,1-2H3,(H2,17,18,19,20,21)
InChIKeyLBJXVRNULAGYQQ-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.97
Rot. Bonds3

About 5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-propan-2-yloxybenzonitrile

5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-propan-2-yloxybenzonitrile (PubChem CID 156705020) has the molecular formula C15H13N5O2 and a molecular weight of 295.30 g/mol. Its IUPAC name is 5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-propan-2-yloxybenzonitrile
PubChem CID156705020
Molecular FormulaC15H13N5O2
Molecular Weight295.30 g/mol
Exact Mass295.11
IUPAC Name5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2ncc3c(=O)[nH][nH]c3n2)cc1C#N
InChIInChI=1S/C15H13N5O2/c1-8(2)22-12-4-3-9(5-10(12)6-16)13-17-7-11-14(18-13)19-20-15(11)21/h3-5,7-8H,1-2H3,(H2,17,18,19,20,21)
InChIKeyLBJXVRNULAGYQQ-UHFFFAOYSA-N
XLogP1.97
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-propan-2-yloxybenzonitrile (CID 156705020) is 5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2ncc3c(=O)[nH][nH]c3n2)cc1C#N.
What is the InChIKey of 5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-propan-2-yloxybenzonitrile?
The InChIKey is LBJXVRNULAGYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2/c1-8(2)22-12-4-3-9(5-10(12)6-16)13-17-7-11-14(18-13)19-20-15(11)21/h3-5,7-8H,1-2H3,(H2,17,18,19,20,21).
What are the key properties of 5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-propan-2-yloxybenzonitrile?
5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-propan-2-yloxybenzonitrile has a molecular weight of 295.30 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 156705020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).