1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]methyl]pyrazole-5-carboxamide

C23H21ClF3IN8O2 — CID 162589704

About 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]methyl]pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]methyl]pyrazole-5-carboxamide (PubChem CID 162589704) has the molecular formula C23H21ClF3IN8O2 and a molecular weight of 660.83 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 162589704
• Molecular Formula: C23H21ClF3IN8O2
• Molecular Weight: 660.83 g/mol
• Exact Mass: 660.05
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]methyl]pyrazole-5-carboxamide
• SMILES: CCNC(=O)c1cc(I)cc(C)c1NC(=O)c1cc(CN2C=C(C(F)(F)F)NN2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C23H21ClF3IN8O2/c1-3-29-21(37)15-8-13(28)7-12(2)19(15)31-22(38)17-9-14(10-35-11-18(32-34-35)23(25,26)27)33-36(17)20-16(24)5-4-6-30-20/h4-9,11,32,34H,3,10H2,1-2H3,(H,29,37)(H,31,38)
• InChIKey: ILQPQEBVXINURA-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 116.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.83
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]methyl]pyrazole-5-carboxamide (CID 162589704) is 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]methyl]pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]methyl]pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]methyl]pyrazole-5-carboxamide is CCNC(=O)c1cc(I)cc(C)c1NC(=O)c1cc(CN2C=C(C(F)(F)F)NN2)nn1-c1ncccc1Cl.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]methyl]pyrazole-5-carboxamide?

The InChIKey is ILQPQEBVXINURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3IN8O2/c1-3-29-21(37)15-8-13(28)7-12(2)19(15)31-22(38)17-9-14(10-35-11-18(32-34-35)23(25,26)27)33-36(17)20-16(24)5-4-6-30-20/h4-9,11,32,34H,3,10H2,1-2H3,(H,29,37)(H,31,38).

What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]methyl]pyrazole-5-carboxamide?

1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 660.83 g/mol, XLogP of 4.06, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-iodo-6-methylphenyl]-3-[[5-(trifluoromethyl)-1,2-dihydrotriazol-3-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 162589704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).