1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C21H18ClF3IN5O2 — CID 18446930

About 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 18446930) has the molecular formula C21H18ClF3IN5O2 and a molecular weight of 591.76 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 18446930
• Molecular Formula: C21H18ClF3IN5O2
• Molecular Weight: 591.76 g/mol
• Exact Mass: 591.01
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: Cc1cc(I)cc(C(=O)NC(C)C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C21H18ClF3IN5O2/c1-10(2)28-19(32)13-8-12(26)7-11(3)17(13)29-20(33)15-9-16(21(23,24)25)30-31(15)18-14(22)5-4-6-27-18/h4-10H,1-3H3,(H,28,32)(H,29,33)
• InChIKey: ZVWCTESXPUUNEV-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.76
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 18446930) is 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Cc1cc(I)cc(C(=O)NC(C)C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is ZVWCTESXPUUNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3IN5O2/c1-10(2)28-19(32)13-8-12(26)7-11(3)17(13)29-20(33)15-9-16(21(23,24)25)30-31(15)18-14(22)5-4-6-27-18/h4-10H,1-3H3,(H,28,32)(H,29,33).

What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 591.76 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 18446930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).