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

C18H17Cl2N7S — CID 19585392

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

N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 19585392) has the molecular formula C18H17Cl2N7S and a molecular weight of 434.36 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
• PubChem CID: 19585392
• Molecular Formula: C18H17Cl2N7S
• Molecular Weight: 434.36 g/mol
• Exact Mass: 433.06
• IUPAC Name: N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
• SMILES: Cc1cc(C)n(Cc2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)n1
• InChI: InChI=1S/C18H17Cl2N7S/c1-11-8-12(2)27(24-11)10-17-22-23-18(28-17)21-16-6-7-26(25-16)9-13-14(19)4-3-5-15(13)20/h3-8H,9-10H2,1-2H3,(H,21,23,25)
• InChIKey: GVBFXXXXMOEQMP-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 73.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.36
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?

The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine (CID 19585392) is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine.

What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?

The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine is Cc1cc(C)n(Cc2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)n1.

What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?

The InChIKey is GVBFXXXXMOEQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N7S/c1-11-8-12(2)27(24-11)10-17-22-23-18(28-17)21-16-6-7-26(25-16)9-13-14(19)4-3-5-15(13)20/h3-8H,9-10H2,1-2H3,(H,21,23,25).

What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine?

N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 434.36 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 19585392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).