2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-benzothiazole

C13H11ClN4O2S — CID 66014520

IUPAC2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-benzothiazole
SMILESCCCc1nn(-c2nc3ccccc3s2)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H11ClN4O2S/c1-2-5-9-11(18(19)20)12(14)17(16-9)13-15-8-6-3-4-7-10(8)21-13/h3-4,6-7H,2,5H2,1H3
InChIKeyQSBROTHFONNOJP-UHFFFAOYSA-N
MW322.78 g/mol
LogP4.00
Rot. Bonds4

About 2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-benzothiazole

2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-benzothiazole (PubChem CID 66014520) has the molecular formula C13H11ClN4O2S and a molecular weight of 322.78 g/mol. Its IUPAC name is 2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-benzothiazole
PubChem CID66014520
Molecular FormulaC13H11ClN4O2S
Molecular Weight322.78 g/mol
Exact Mass322.03
IUPAC Name2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-benzothiazole
SMILESCCCc1nn(-c2nc3ccccc3s2)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H11ClN4O2S/c1-2-5-9-11(18(19)20)12(14)17(16-9)13-15-8-6-3-4-7-10(8)21-13/h3-4,6-7H,2,5H2,1H3
InChIKeyQSBROTHFONNOJP-UHFFFAOYSA-N
XLogP4.00
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 54.00
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-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-benzothiazole?
The IUPAC name of 2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-benzothiazole (CID 66014520) is 2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-benzothiazole is CCCc1nn(-c2nc3ccccc3s2)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-benzothiazole?
The InChIKey is QSBROTHFONNOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2S/c1-2-5-9-11(18(19)20)12(14)17(16-9)13-15-8-6-3-4-7-10(8)21-13/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-benzothiazole?
2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-benzothiazole has a molecular weight of 322.78 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-benzothiazole is sourced from PubChem (CID 66014520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).