5-(1,3-thiazol-2-yl)-1H-pyrazole-4-carbaldehyde

C7H5N3OS — CID 63991234

IUPAC5-(1,3-thiazol-2-yl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1-c1nccs1
InChIInChI=1S/C7H5N3OS/c11-4-5-3-9-10-6(5)7-8-1-2-12-7/h1-4H,(H,9,10)
InChIKeyAHWBSKDSFIGPQT-UHFFFAOYSA-N
MW179.20 g/mol
LogP1.35
Rot. Bonds2

About 5-(1,3-thiazol-2-yl)-1H-pyrazole-4-carbaldehyde

5-(1,3-thiazol-2-yl)-1H-pyrazole-4-carbaldehyde (PubChem CID 63991234) has the molecular formula C7H5N3OS and a molecular weight of 179.20 g/mol. Its IUPAC name is 5-(1,3-thiazol-2-yl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(1,3-thiazol-2-yl)-1H-pyrazole-4-carbaldehyde
PubChem CID63991234
Molecular FormulaC7H5N3OS
Molecular Weight179.20 g/mol
Exact Mass179.02
IUPAC Name5-(1,3-thiazol-2-yl)-1H-pyrazole-4-carbaldehyde
SMILESO=Cc1cn[nH]c1-c1nccs1
InChIInChI=1S/C7H5N3OS/c11-4-5-3-9-10-6(5)7-8-1-2-12-7/h1-4H,(H,9,10)
InChIKeyAHWBSKDSFIGPQT-UHFFFAOYSA-N
XLogP1.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-thiazol-2-yl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(1,3-thiazol-2-yl)-1H-pyrazole-4-carbaldehyde (CID 63991234) is 5-(1,3-thiazol-2-yl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(1,3-thiazol-2-yl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(1,3-thiazol-2-yl)-1H-pyrazole-4-carbaldehyde is O=Cc1cn[nH]c1-c1nccs1.
What is the InChIKey of 5-(1,3-thiazol-2-yl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is AHWBSKDSFIGPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3OS/c11-4-5-3-9-10-6(5)7-8-1-2-12-7/h1-4H,(H,9,10).
What are the key properties of 5-(1,3-thiazol-2-yl)-1H-pyrazole-4-carbaldehyde?
5-(1,3-thiazol-2-yl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 179.20 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-thiazol-2-yl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 63991234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).