2-chloro-5-[(3-nitropyrazol-1-yl)methyl]-1,3-thiazole

C7H5ClN4O2S — CID 79764095

IUPAC2-chloro-5-[(3-nitropyrazol-1-yl)methyl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccn(Cc2cnc(Cl)s2)n1
InChIInChI=1S/C7H5ClN4O2S/c8-7-9-3-5(15-7)4-11-2-1-6(10-11)12(13)14/h1-3H,4H2
InChIKeyLQALSCMZOSXXNX-UHFFFAOYSA-N
MW244.66 g/mol
LogP1.95
Rot. Bonds3

About 2-chloro-5-[(3-nitropyrazol-1-yl)methyl]-1,3-thiazole

2-chloro-5-[(3-nitropyrazol-1-yl)methyl]-1,3-thiazole (PubChem CID 79764095) has the molecular formula C7H5ClN4O2S and a molecular weight of 244.66 g/mol. Its IUPAC name is 2-chloro-5-[(3-nitropyrazol-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-5-[(3-nitropyrazol-1-yl)methyl]-1,3-thiazole
PubChem CID79764095
Molecular FormulaC7H5ClN4O2S
Molecular Weight244.66 g/mol
Exact Mass243.98
IUPAC Name2-chloro-5-[(3-nitropyrazol-1-yl)methyl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccn(Cc2cnc(Cl)s2)n1
InChIInChI=1S/C7H5ClN4O2S/c8-7-9-3-5(15-7)4-11-2-1-6(10-11)12(13)14/h1-3H,4H2
InChIKeyLQALSCMZOSXXNX-UHFFFAOYSA-N
XLogP1.95
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.66
LogP ≤ 51.95
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-nitropyrazol-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 2-chloro-5-[(3-nitropyrazol-1-yl)methyl]-1,3-thiazole (CID 79764095) is 2-chloro-5-[(3-nitropyrazol-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-chloro-5-[(3-nitropyrazol-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 2-chloro-5-[(3-nitropyrazol-1-yl)methyl]-1,3-thiazole is O=[N+]([O-])c1ccn(Cc2cnc(Cl)s2)n1.
What is the InChIKey of 2-chloro-5-[(3-nitropyrazol-1-yl)methyl]-1,3-thiazole?
The InChIKey is LQALSCMZOSXXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN4O2S/c8-7-9-3-5(15-7)4-11-2-1-6(10-11)12(13)14/h1-3H,4H2.
What are the key properties of 2-chloro-5-[(3-nitropyrazol-1-yl)methyl]-1,3-thiazole?
2-chloro-5-[(3-nitropyrazol-1-yl)methyl]-1,3-thiazole has a molecular weight of 244.66 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-nitropyrazol-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 79764095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).