4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbaldehyde

C16H16N4O2S — CID 139333554

IUPAC4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbaldehyde
SMILESO=CN1CCC(c2cc(=O)[nH]c3c(-c4cccs4)cnn23)CC1
InChIInChI=1S/C16H16N4O2S/c21-10-19-5-3-11(4-6-19)13-8-15(22)18-16-12(9-17-20(13)16)14-2-1-7-23-14/h1-2,7-11H,3-6H2,(H,18,22)
InChIKeyZNLNTMIMMAFUOE-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.09
Rot. Bonds3

About 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbaldehyde

4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbaldehyde (PubChem CID 139333554) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbaldehyde
PubChem CID139333554
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbaldehyde
SMILESO=CN1CCC(c2cc(=O)[nH]c3c(-c4cccs4)cnn23)CC1
InChIInChI=1S/C16H16N4O2S/c21-10-19-5-3-11(4-6-19)13-8-15(22)18-16-12(9-17-20(13)16)14-2-1-7-23-14/h1-2,7-11H,3-6H2,(H,18,22)
InChIKeyZNLNTMIMMAFUOE-UHFFFAOYSA-N
XLogP2.09
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbaldehyde?
The IUPAC name of 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbaldehyde (CID 139333554) is 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbaldehyde.
What is the SMILES notation for 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbaldehyde?
The canonical SMILES for 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbaldehyde is O=CN1CCC(c2cc(=O)[nH]c3c(-c4cccs4)cnn23)CC1.
What is the InChIKey of 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbaldehyde?
The InChIKey is ZNLNTMIMMAFUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c21-10-19-5-3-11(4-6-19)13-8-15(22)18-16-12(9-17-20(13)16)14-2-1-7-23-14/h1-2,7-11H,3-6H2,(H,18,22).
What are the key properties of 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbaldehyde?
4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbaldehyde has a molecular weight of 328.40 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbaldehyde is sourced from PubChem (CID 139333554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).