1-pyridin-2-yl-3-thiophen-3-ylpyrazole-4-carbaldehyde

C13H9N3OS — CID 62090121

IUPAC1-pyridin-2-yl-3-thiophen-3-ylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccn2)nc1-c1ccsc1
InChIInChI=1S/C13H9N3OS/c17-8-11-7-16(12-3-1-2-5-14-12)15-13(11)10-4-6-18-9-10/h1-9H
InChIKeyPTBHLOWTHYJEQP-UHFFFAOYSA-N
MW255.30 g/mol
LogP2.81
Rot. Bonds3

About 1-pyridin-2-yl-3-thiophen-3-ylpyrazole-4-carbaldehyde

1-pyridin-2-yl-3-thiophen-3-ylpyrazole-4-carbaldehyde (PubChem CID 62090121) has the molecular formula C13H9N3OS and a molecular weight of 255.30 g/mol. Its IUPAC name is 1-pyridin-2-yl-3-thiophen-3-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-pyridin-2-yl-3-thiophen-3-ylpyrazole-4-carbaldehyde
PubChem CID62090121
Molecular FormulaC13H9N3OS
Molecular Weight255.30 g/mol
Exact Mass255.05
IUPAC Name1-pyridin-2-yl-3-thiophen-3-ylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccn2)nc1-c1ccsc1
InChIInChI=1S/C13H9N3OS/c17-8-11-7-16(12-3-1-2-5-14-12)15-13(11)10-4-6-18-9-10/h1-9H
InChIKeyPTBHLOWTHYJEQP-UHFFFAOYSA-N
XLogP2.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 52.81
H-Bond Donors ≤ 50
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 1-pyridin-2-yl-3-thiophen-3-ylpyrazole-4-carbaldehyde?
The IUPAC name of 1-pyridin-2-yl-3-thiophen-3-ylpyrazole-4-carbaldehyde (CID 62090121) is 1-pyridin-2-yl-3-thiophen-3-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-pyridin-2-yl-3-thiophen-3-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-pyridin-2-yl-3-thiophen-3-ylpyrazole-4-carbaldehyde is O=Cc1cn(-c2ccccn2)nc1-c1ccsc1.
What is the InChIKey of 1-pyridin-2-yl-3-thiophen-3-ylpyrazole-4-carbaldehyde?
The InChIKey is PTBHLOWTHYJEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3OS/c17-8-11-7-16(12-3-1-2-5-14-12)15-13(11)10-4-6-18-9-10/h1-9H.
What are the key properties of 1-pyridin-2-yl-3-thiophen-3-ylpyrazole-4-carbaldehyde?
1-pyridin-2-yl-3-thiophen-3-ylpyrazole-4-carbaldehyde has a molecular weight of 255.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-yl-3-thiophen-3-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 62090121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).