4-chloro-2-(3-methylpyrazol-1-yl)-5-nitro-1,3-thiazole

C7H5ClN4O2S — CID 19980553

IUPAC4-chloro-2-(3-methylpyrazol-1-yl)-5-nitro-1,3-thiazole
SMILESCc1ccn(-c2nc(Cl)c([N+](=O)[O-])s2)n1
InChIInChI=1S/C7H5ClN4O2S/c1-4-2-3-11(10-4)7-9-5(8)6(15-7)12(13)14/h2-3H,1H3
InChIKeyWUTHTYPZXZHBPD-UHFFFAOYSA-N
MW244.66 g/mol
LogP2.20
Rot. Bonds2

About 4-chloro-2-(3-methylpyrazol-1-yl)-5-nitro-1,3-thiazole

4-chloro-2-(3-methylpyrazol-1-yl)-5-nitro-1,3-thiazole (PubChem CID 19980553) has the molecular formula C7H5ClN4O2S and a molecular weight of 244.66 g/mol. Its IUPAC name is 4-chloro-2-(3-methylpyrazol-1-yl)-5-nitro-1,3-thiazole.

Molecular Properties

Compound Name4-chloro-2-(3-methylpyrazol-1-yl)-5-nitro-1,3-thiazole
PubChem CID19980553
Molecular FormulaC7H5ClN4O2S
Molecular Weight244.66 g/mol
Exact Mass243.98
IUPAC Name4-chloro-2-(3-methylpyrazol-1-yl)-5-nitro-1,3-thiazole
SMILESCc1ccn(-c2nc(Cl)c([N+](=O)[O-])s2)n1
InChIInChI=1S/C7H5ClN4O2S/c1-4-2-3-11(10-4)7-9-5(8)6(15-7)12(13)14/h2-3H,1H3
InChIKeyWUTHTYPZXZHBPD-UHFFFAOYSA-N
XLogP2.20
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.66
LogP ≤ 52.20
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 4-chloro-2-(3-methylpyrazol-1-yl)-5-nitro-1,3-thiazole?
The IUPAC name of 4-chloro-2-(3-methylpyrazol-1-yl)-5-nitro-1,3-thiazole (CID 19980553) is 4-chloro-2-(3-methylpyrazol-1-yl)-5-nitro-1,3-thiazole.
What is the SMILES notation for 4-chloro-2-(3-methylpyrazol-1-yl)-5-nitro-1,3-thiazole?
The canonical SMILES for 4-chloro-2-(3-methylpyrazol-1-yl)-5-nitro-1,3-thiazole is Cc1ccn(-c2nc(Cl)c([N+](=O)[O-])s2)n1.
What is the InChIKey of 4-chloro-2-(3-methylpyrazol-1-yl)-5-nitro-1,3-thiazole?
The InChIKey is WUTHTYPZXZHBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN4O2S/c1-4-2-3-11(10-4)7-9-5(8)6(15-7)12(13)14/h2-3H,1H3.
What are the key properties of 4-chloro-2-(3-methylpyrazol-1-yl)-5-nitro-1,3-thiazole?
4-chloro-2-(3-methylpyrazol-1-yl)-5-nitro-1,3-thiazole has a molecular weight of 244.66 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methylpyrazol-1-yl)-5-nitro-1,3-thiazole is sourced from PubChem (CID 19980553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).