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

C22H18BrClF3N9O2 — CID 59530108

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

1-(3-bromo-2-pyridinyl)-N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 59530108) has the molecular formula C22H18BrClF3N9O2 and a molecular weight of 612.80 g/mol. Its IUPAC name is 1-(3-bromo-2-pyridinyl)-N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-bromo-2-pyridinyl)-N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 59530108
• Molecular Formula: C22H18BrClF3N9O2
• Molecular Weight: 612.80 g/mol
• Exact Mass: 611.04
• IUPAC Name: 1-(3-bromo-2-pyridinyl)-N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• SMILES: CCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Br
• InChI: InChI=1S/C22H18BrClF3N9O2/c1-3-28-19(37)14-8-12(24)7-11(2)17(14)30-20(38)16-9-13(10-35-33-21(31-34-35)22(25,26)27)32-36(16)18-15(23)5-4-6-29-18/h4-9H,3,10H2,1-2H3,(H,28,37)(H,30,38)
• InChIKey: ZLJGRLRUIRKKNF-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.80
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-pyridinyl)-N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(3-bromo-2-pyridinyl)-N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 59530108) is 1-(3-bromo-2-pyridinyl)-N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

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

The canonical SMILES for 1-(3-bromo-2-pyridinyl)-N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is CCNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Br.

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

The InChIKey is ZLJGRLRUIRKKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClF3N9O2/c1-3-28-19(37)14-8-12(24)7-11(2)17(14)30-20(38)16-9-13(10-35-33-21(31-34-35)22(25,26)27)32-36(16)18-15(23)5-4-6-29-18/h4-9H,3,10H2,1-2H3,(H,28,37)(H,30,38).

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

1-(3-bromo-2-pyridinyl)-N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 612.80 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromo-2-pyridinyl)-N-[4-chloro-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 59530108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).