N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine;sulfuric acid

C19H20ClFN8O6S2 — CID 90483055

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine;sulfuric acid

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine;sulfuric acid (PubChem CID 90483055) has the molecular formula C19H20ClFN8O6S2 and a molecular weight of 575.00 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine;sulfuric acid.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine;sulfuric acid
• PubChem CID: 90483055
• Molecular Formula: C19H20ClFN8O6S2
• Molecular Weight: 575.00 g/mol
• Exact Mass: 574.06
• IUPAC Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine;sulfuric acid
• SMILES: Cc1nn(CCc2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)c(C)c1[N+](=O)[O-].O=S(=O)(O)O
• InChI: InChI=1S/C19H18ClFN8O2S.H2O4S/c1-11-18(29(30)31)12(2)28(25-11)9-7-17-23-24-19(32-17)22-16-6-8-27(26-16)10-13-14(20)4-3-5-15(13)21;1-5(2,3)4/h3-6,8H,7,9-10H2,1-2H3,(H,22,24,26);(H2,1,2,3,4)
• InChIKey: XUNZEJLPEUMOOD-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 191.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.00
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine;sulfuric acid?

The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine;sulfuric acid (CID 90483055) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine;sulfuric acid.

What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine;sulfuric acid?

The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine;sulfuric acid is Cc1nn(CCc2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)c(C)c1[N+](=O)[O-].O=S(=O)(O)O.

What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine;sulfuric acid?

The InChIKey is XUNZEJLPEUMOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN8O2S.H2O4S/c1-11-18(29(30)31)12(2)28(25-11)9-7-17-23-24-19(32-17)22-16-6-8-27(26-16)10-13-14(20)4-3-5-15(13)21;1-5(2,3)4/h3-6,8H,7,9-10H2,1-2H3,(H,22,24,26);(H2,1,2,3,4).

What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine;sulfuric acid?

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine;sulfuric acid has a molecular weight of 575.00 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine;sulfuric acid is sourced from PubChem (CID 90483055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).