2-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazole

C17H13Cl2N7O2S — CID 149358037

IUPAC2-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1ccn(Cc2nnc(Cc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)n1
InChIInChI=1S/C17H13Cl2N7O2S/c18-13-2-1-3-14(19)12(13)9-24-6-4-11(22-24)8-16-20-21-17(29-16)10-25-7-5-15(23-25)26(27)28/h1-7H,8-10H2
InChIKeyYHISNEBILCONSO-UHFFFAOYSA-N
MW450.31 g/mol
LogP3.83
Rot. Bonds7

About 2-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazole

2-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazole (PubChem CID 149358037) has the molecular formula C17H13Cl2N7O2S and a molecular weight of 450.31 g/mol. Its IUPAC name is 2-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazole
PubChem CID149358037
Molecular FormulaC17H13Cl2N7O2S
Molecular Weight450.31 g/mol
Exact Mass449.02
IUPAC Name2-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1ccn(Cc2nnc(Cc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)n1
InChIInChI=1S/C17H13Cl2N7O2S/c18-13-2-1-3-14(19)12(13)9-24-6-4-11(22-24)8-16-20-21-17(29-16)10-25-7-5-15(23-25)26(27)28/h1-7H,8-10H2
InChIKeyYHISNEBILCONSO-UHFFFAOYSA-N
XLogP3.83
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazole with MolForge

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

Launch Full Analysis

Related Compounds

2-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazole
CID 161243551
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 17024332
2-chloro-5-[(3-nitropyrazol-1-yl)methyl]-1,3-thiazole
CID 79764095
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442744
2-[(3-chlorophenyl)methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-oxadiazole
CID 19550644
1-[(4-ethylphenyl)methyl]-3-nitropyrazole
CID 118560160
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521681
4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole
CID 2992129
N-(2,6-dichlorophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565820
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19407162
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide
CID 19407002
1-(bromomethyl)-3-nitropyrazole
CID 58266069

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazole (CID 149358037) is 2-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazole is O=[N+]([O-])c1ccn(Cc2nnc(Cc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)n1.
What is the InChIKey of 2-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazole?
The InChIKey is YHISNEBILCONSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N7O2S/c18-13-2-1-3-14(19)12(13)9-24-6-4-11(22-24)8-16-20-21-17(29-16)10-25-7-5-15(23-25)26(27)28/h1-7H,8-10H2.
What are the key properties of 2-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazole?
2-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazole has a molecular weight of 450.31 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]methyl]-5-[(3-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 149358037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).