1-(3-amino-2-aminosulfanylphenyl)-N-[5-chloro-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H16ClF3N8OS — CID 135169836

About 1-(3-amino-2-aminosulfanylphenyl)-N-[5-chloro-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(3-amino-2-aminosulfanylphenyl)-N-[5-chloro-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 135169836) has the molecular formula C20H16ClF3N8OS and a molecular weight of 508.92 g/mol. Its IUPAC name is 1-(3-amino-2-aminosulfanylphenyl)-N-[5-chloro-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3-amino-2-aminosulfanylphenyl)-N-[5-chloro-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 135169836
• Molecular Formula: C20H16ClF3N8OS
• Molecular Weight: 508.92 g/mol
• Exact Mass: 508.08
• IUPAC Name: 1-(3-amino-2-aminosulfanylphenyl)-N-[5-chloro-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: Cn1ccc(-c2ncc(NC(=O)c3cnn(-c4cccc(N)c4SN)c3C(F)(F)F)cc2Cl)n1
• InChI: InChI=1S/C20H16ClF3N8OS/c1-31-6-5-14(30-31)16-12(21)7-10(8-27-16)29-19(33)11-9-28-32(18(11)20(22,23)24)15-4-2-3-13(25)17(15)34-26/h2-9H,25-26H2,1H3,(H,29,33)
• InChIKey: RBJDITPKLILELI-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 129.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.92
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-aminosulfanylphenyl)-N-[5-chloro-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of 1-(3-amino-2-aminosulfanylphenyl)-N-[5-chloro-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 135169836) is 1-(3-amino-2-aminosulfanylphenyl)-N-[5-chloro-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for 1-(3-amino-2-aminosulfanylphenyl)-N-[5-chloro-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for 1-(3-amino-2-aminosulfanylphenyl)-N-[5-chloro-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is Cn1ccc(-c2ncc(NC(=O)c3cnn(-c4cccc(N)c4SN)c3C(F)(F)F)cc2Cl)n1.

What is the InChIKey of 1-(3-amino-2-aminosulfanylphenyl)-N-[5-chloro-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is RBJDITPKLILELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N8OS/c1-31-6-5-14(30-31)16-12(21)7-10(8-27-16)29-19(33)11-9-28-32(18(11)20(22,23)24)15-4-2-3-13(25)17(15)34-26/h2-9H,25-26H2,1H3,(H,29,33).

What are the key properties of 1-(3-amino-2-aminosulfanylphenyl)-N-[5-chloro-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

1-(3-amino-2-aminosulfanylphenyl)-N-[5-chloro-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 508.92 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-2-aminosulfanylphenyl)-N-[5-chloro-6-(1-methylpyrazol-3-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 135169836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).