N-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-hydroxymethyl]-1,3-dimethylpyrazole-4-sulfonamide

C19H22ClF3N6O4S — CID 142372624

About N-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-hydroxymethyl]-1,3-dimethylpyrazole-4-sulfonamide

N-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-hydroxymethyl]-1,3-dimethylpyrazole-4-sulfonamide (PubChem CID 142372624) has the molecular formula C19H22ClF3N6O4S and a molecular weight of 522.94 g/mol. Its IUPAC name is N-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-hydroxymethyl]-1,3-dimethylpyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-hydroxymethyl]-1,3-dimethylpyrazole-4-sulfonamide
• PubChem CID: 142372624
• Molecular Formula: C19H22ClF3N6O4S
• Molecular Weight: 522.94 g/mol
• Exact Mass: 522.11
• IUPAC Name: N-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-hydroxymethyl]-1,3-dimethylpyrazole-4-sulfonamide
• SMILES: Cc1nn(C)cc1S(=O)(=O)NC(O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1Cl
• InChI: InChI=1S/C19H22ClF3N6O4S/c1-11-13(9-28(4)25-11)34(31,32)27-17(30)12-5-6-14(24-16(12)20)29-8-7-15(26-29)33-10-18(2,3)19(21,22)23/h5-9,17,27,30H,10H2,1-4H3
• InChIKey: KBWOROFZZIBMRK-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 124.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.94
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-hydroxymethyl]-1,3-dimethylpyrazole-4-sulfonamide?

The IUPAC name of N-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-hydroxymethyl]-1,3-dimethylpyrazole-4-sulfonamide (CID 142372624) is N-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-hydroxymethyl]-1,3-dimethylpyrazole-4-sulfonamide.

What is the SMILES notation for N-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-hydroxymethyl]-1,3-dimethylpyrazole-4-sulfonamide?

The canonical SMILES for N-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-hydroxymethyl]-1,3-dimethylpyrazole-4-sulfonamide is Cc1nn(C)cc1S(=O)(=O)NC(O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1Cl.

What is the InChIKey of N-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-hydroxymethyl]-1,3-dimethylpyrazole-4-sulfonamide?

The InChIKey is KBWOROFZZIBMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N6O4S/c1-11-13(9-28(4)25-11)34(31,32)27-17(30)12-5-6-14(24-16(12)20)29-8-7-15(26-29)33-10-18(2,3)19(21,22)23/h5-9,17,27,30H,10H2,1-4H3.

What are the key properties of N-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-hydroxymethyl]-1,3-dimethylpyrazole-4-sulfonamide?

N-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-hydroxymethyl]-1,3-dimethylpyrazole-4-sulfonamide has a molecular weight of 522.94 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-6-[3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazol-1-yl]-3-pyridinyl]-hydroxymethyl]-1,3-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 142372624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).