2-(5-chloro-3-ethyl-4-nitropyrazol-1-yl)-1,3-thiazole

C8H7ClN4O2S — CID 82880478

IUPAC2-(5-chloro-3-ethyl-4-nitropyrazol-1-yl)-1,3-thiazole
SMILESCCc1nn(-c2nccs2)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H7ClN4O2S/c1-2-5-6(13(14)15)7(9)12(11-5)8-10-3-4-16-8/h3-4H,2H2,1H3
InChIKeyJFVAVGVSGJLKHJ-UHFFFAOYSA-N
MW258.69 g/mol
LogP2.45
Rot. Bonds3

About 2-(5-chloro-3-ethyl-4-nitropyrazol-1-yl)-1,3-thiazole

2-(5-chloro-3-ethyl-4-nitropyrazol-1-yl)-1,3-thiazole (PubChem CID 82880478) has the molecular formula C8H7ClN4O2S and a molecular weight of 258.69 g/mol. Its IUPAC name is 2-(5-chloro-3-ethyl-4-nitropyrazol-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(5-chloro-3-ethyl-4-nitropyrazol-1-yl)-1,3-thiazole
PubChem CID82880478
Molecular FormulaC8H7ClN4O2S
Molecular Weight258.69 g/mol
Exact Mass258.00
IUPAC Name2-(5-chloro-3-ethyl-4-nitropyrazol-1-yl)-1,3-thiazole
SMILESCCc1nn(-c2nccs2)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H7ClN4O2S/c1-2-5-6(13(14)15)7(9)12(11-5)8-10-3-4-16-8/h3-4H,2H2,1H3
InChIKeyJFVAVGVSGJLKHJ-UHFFFAOYSA-N
XLogP2.45
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.69
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-Chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
CID 82880390
2-[5-Chloro-3-(difluoromethyl)-4-nitropyrazol-1-yl]-1,3-thiazole
CID 82880803
3-ethyl-1-methyl-4-nitro-N-[1-(1,3-thiazol-2-yl)ethyl]pyrazol-5-amine
CID 66015010
3-ethyl-1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine
CID 66016377
3-ethyl-1-methyl-4-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyrazol-5-amine
CID 66016984
1-methyl-4-nitro-3-propyl-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine
CID 66017477
2-[(6-Chloro-5-nitropyrimidin-4-yl)methyl]-1,3-thiazole
CID 79820531
3-Methyl-4-nitro-1-(1,3-thiazol-2-yl)pyrazol-5-amine
CID 82878905
2-(5-Chloro-3-propylpyrazol-1-yl)-1,3-thiazole
CID 82880234
2-(5-Chloro-3-ethyl-4-methylpyrazol-1-yl)-1,3-thiazole
CID 82880479
3-Tert-butyl-4-nitro-1-(1,3-thiazol-2-yl)pyrazol-5-amine
CID 82880549
2-(5-Chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-thiazole
CID 82880561

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-ethyl-4-nitropyrazol-1-yl)-1,3-thiazole?
The IUPAC name of 2-(5-chloro-3-ethyl-4-nitropyrazol-1-yl)-1,3-thiazole (CID 82880478) is 2-(5-chloro-3-ethyl-4-nitropyrazol-1-yl)-1,3-thiazole.
What is the SMILES notation for 2-(5-chloro-3-ethyl-4-nitropyrazol-1-yl)-1,3-thiazole?
The canonical SMILES for 2-(5-chloro-3-ethyl-4-nitropyrazol-1-yl)-1,3-thiazole is CCc1nn(-c2nccs2)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-(5-chloro-3-ethyl-4-nitropyrazol-1-yl)-1,3-thiazole?
The InChIKey is JFVAVGVSGJLKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O2S/c1-2-5-6(13(14)15)7(9)12(11-5)8-10-3-4-16-8/h3-4H,2H2,1H3.
What are the key properties of 2-(5-chloro-3-ethyl-4-nitropyrazol-1-yl)-1,3-thiazole?
2-(5-chloro-3-ethyl-4-nitropyrazol-1-yl)-1,3-thiazole has a molecular weight of 258.69 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-ethyl-4-nitropyrazol-1-yl)-1,3-thiazole is sourced from PubChem (CID 82880478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).