4-(4-chloropyrazol-1-yl)-1,3-thiazole-5-carbaldehyde

C7H4ClN3OS — CID 165472017

IUPAC4-(4-chloropyrazol-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1scnc1-n1cc(Cl)cn1
InChIInChI=1S/C7H4ClN3OS/c8-5-1-10-11(2-5)7-6(3-12)13-4-9-7/h1-4H
InChIKeyADBZCYGFYVPUCL-UHFFFAOYSA-N
MW213.65 g/mol
LogP1.79
Rot. Bonds2

About 4-(4-chloropyrazol-1-yl)-1,3-thiazole-5-carbaldehyde

4-(4-chloropyrazol-1-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 165472017) has the molecular formula C7H4ClN3OS and a molecular weight of 213.65 g/mol. Its IUPAC name is 4-(4-chloropyrazol-1-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-(4-chloropyrazol-1-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID165472017
Molecular FormulaC7H4ClN3OS
Molecular Weight213.65 g/mol
Exact Mass212.98
IUPAC Name4-(4-chloropyrazol-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1scnc1-n1cc(Cl)cn1
InChIInChI=1S/C7H4ClN3OS/c8-5-1-10-11(2-5)7-6(3-12)13-4-9-7/h1-4H
InChIKeyADBZCYGFYVPUCL-UHFFFAOYSA-N
XLogP1.79
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.65
LogP ≤ 51.79
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 4-(4-chloropyrazol-1-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-(4-chloropyrazol-1-yl)-1,3-thiazole-5-carbaldehyde (CID 165472017) is 4-(4-chloropyrazol-1-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-(4-chloropyrazol-1-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-(4-chloropyrazol-1-yl)-1,3-thiazole-5-carbaldehyde is O=Cc1scnc1-n1cc(Cl)cn1.
What is the InChIKey of 4-(4-chloropyrazol-1-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is ADBZCYGFYVPUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3OS/c8-5-1-10-11(2-5)7-6(3-12)13-4-9-7/h1-4H.
What are the key properties of 4-(4-chloropyrazol-1-yl)-1,3-thiazole-5-carbaldehyde?
4-(4-chloropyrazol-1-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 213.65 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloropyrazol-1-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 165472017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).