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

C21H16ClF3IN9O2 — CID 46243980

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

1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide (PubChem CID 46243980) has the molecular formula C21H16ClF3IN9O2 and a molecular weight of 645.77 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 46243980
• Molecular Formula: C21H16ClF3IN9O2
• Molecular Weight: 645.77 g/mol
• Exact Mass: 645.01
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
• SMILES: CNC(=O)c1cc(I)cc(C)c1NC(=O)c1cc(Cn2nnnc2C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C21H16ClF3IN9O2/c1-10-6-11(26)7-13(18(36)27-2)16(10)29-19(37)15-8-12(9-34-20(21(23,24)25)30-32-33-34)31-35(15)17-14(22)4-3-5-28-17/h3-8H,9H2,1-2H3,(H,27,36)(H,29,37)
• InChIKey: IDGJOMXMZCECPK-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.77
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide (CID 46243980) is 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide.

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

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide is CNC(=O)c1cc(I)cc(C)c1NC(=O)c1cc(Cn2nnnc2C(F)(F)F)nn1-c1ncccc1Cl.

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

The InChIKey is IDGJOMXMZCECPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3IN9O2/c1-10-6-11(26)7-13(18(36)27-2)16(10)29-19(37)15-8-12(9-34-20(21(23,24)25)30-32-33-34)31-35(15)17-14(22)4-3-5-28-17/h3-8H,9H2,1-2H3,(H,27,36)(H,29,37).

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

1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 645.77 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 46243980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).