N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

C17H14Cl2N8O2S — CID 17024332

IUPACN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1ccn(CCc2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)n1
InChIInChI=1S/C17H14Cl2N8O2S/c18-12-2-1-3-13(19)11(12)10-26-7-4-14(23-26)20-17-22-21-16(30-17)6-9-25-8-5-15(24-25)27(28)29/h1-5,7-8H,6,9-10H2,(H,20,22,23)
InChIKeyLVPWHUFYFYRKJQ-UHFFFAOYSA-N
MW465.33 g/mol
LogP4.18
Rot. Bonds8

About N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 17024332) has the molecular formula C17H14Cl2N8O2S and a molecular weight of 465.33 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID17024332
Molecular FormulaC17H14Cl2N8O2S
Molecular Weight465.33 g/mol
Exact Mass464.03
IUPAC NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESO=[N+]([O-])c1ccn(CCc2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)n1
InChIInChI=1S/C17H14Cl2N8O2S/c18-12-2-1-3-13(19)11(12)10-26-7-4-14(23-26)20-17-22-21-16(30-17)6-9-25-8-5-15(24-25)27(28)29/h1-5,7-8H,6,9-10H2,(H,20,22,23)
InChIKeyLVPWHUFYFYRKJQ-UHFFFAOYSA-N
XLogP4.18
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (CID 17024332) is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is O=[N+]([O-])c1ccn(CCc2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)n1.
What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is LVPWHUFYFYRKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N8O2S/c18-12-2-1-3-13(19)11(12)10-26-7-4-14(23-26)20-17-22-21-16(30-17)6-9-25-8-5-15(24-25)27(28)29/h1-5,7-8H,6,9-10H2,(H,20,22,23).
What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 465.33 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[2-(3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 17024332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).