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

C9H9ClN4O2S — CID 82880561

IUPAC2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-thiazole
SMILESCCCc1nn(-c2nccs2)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN4O2S/c1-2-3-6-7(14(15)16)8(10)13(12-6)9-11-4-5-17-9/h4-5H,2-3H2,1H3
InChIKeyNKBLBAHFJSYTMN-UHFFFAOYSA-N
MW272.72 g/mol
LogP2.84
Rot. Bonds4

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

2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-thiazole (PubChem CID 82880561) has the molecular formula C9H9ClN4O2S and a molecular weight of 272.72 g/mol. Its IUPAC name is 2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-thiazole
PubChem CID82880561
Molecular FormulaC9H9ClN4O2S
Molecular Weight272.72 g/mol
Exact Mass272.01
IUPAC Name2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-thiazole
SMILESCCCc1nn(-c2nccs2)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN4O2S/c1-2-3-6-7(14(15)16)8(10)13(12-6)9-11-4-5-17-9/h4-5H,2-3H2,1H3
InChIKeyNKBLBAHFJSYTMN-UHFFFAOYSA-N
XLogP2.84
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.72
LogP ≤ 52.84
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'}

Analyze 2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-thiazole?
The IUPAC name of 2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-thiazole (CID 82880561) is 2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-thiazole.
What is the SMILES notation for 2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-thiazole?
The canonical SMILES for 2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-thiazole is CCCc1nn(-c2nccs2)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-thiazole?
The InChIKey is NKBLBAHFJSYTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O2S/c1-2-3-6-7(14(15)16)8(10)13(12-6)9-11-4-5-17-9/h4-5H,2-3H2,1H3.
What are the key properties of 2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-thiazole?
2-(5-chloro-4-nitro-3-propylpyrazol-1-yl)-1,3-thiazole has a molecular weight of 272.72 g/mol, XLogP of 2.84, 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-thiazole is sourced from PubChem (CID 82880561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).