2-chloro-N-(1-cyanocyclopropyl)-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzamide;methyl 2-chloro-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzoate

C35H24Br6Cl2N8O3 — CID 157133162

About 2-chloro-N-(1-cyanocyclopropyl)-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzamide;methyl 2-chloro-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzoate

2-chloro-N-(1-cyanocyclopropyl)-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzamide;methyl 2-chloro-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzoate (PubChem CID 157133162) has the molecular formula C35H24Br6Cl2N8O3 and a molecular weight of 1154.96 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanocyclopropyl)-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzamide;methyl 2-chloro-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzoate.

Molecular Properties

• Compound Name: 2-chloro-N-(1-cyanocyclopropyl)-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzamide;methyl 2-chloro-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzoate
• PubChem CID: 157133162
• Molecular Formula: C35H24Br6Cl2N8O3
• Molecular Weight: 1154.96 g/mol
• Exact Mass: 1147.64
• IUPAC Name: 2-chloro-N-(1-cyanocyclopropyl)-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzamide;methyl 2-chloro-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzoate
• SMILES: COC(=O)c1cc(-c2cnn(-c3c(Br)c(Br)c(Br)n3C)c2)ccc1Cl.Cn1c(Br)c(Br)c(Br)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3(C#N)CC3)c2)cn1
• InChI: InChI=1S/C19H13Br3ClN5O.C16H11Br3ClN3O2/c1-27-16(22)14(20)15(21)18(27)28-8-11(7-25-28)10-2-3-13(23)12(6-10)17(29)26-19(9-24)4-5-19;1-22-14(19)12(17)13(18)15(22)23-7-9(6-21-23)8-3-4-11(20)10(5-8)16(24)25-2/h2-3,6-8H,4-5H2,1H3,(H,26,29);3-7H,1-2H3
• InChIKey: AJHQZAFAEXDNNF-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 124.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1154.96
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzamide;methyl 2-chloro-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzoate?

The IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzamide;methyl 2-chloro-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzoate (CID 157133162) is 2-chloro-N-(1-cyanocyclopropyl)-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzamide;methyl 2-chloro-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzoate.

What is the SMILES notation for 2-chloro-N-(1-cyanocyclopropyl)-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzamide;methyl 2-chloro-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzoate?

The canonical SMILES for 2-chloro-N-(1-cyanocyclopropyl)-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzamide;methyl 2-chloro-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzoate is COC(=O)c1cc(-c2cnn(-c3c(Br)c(Br)c(Br)n3C)c2)ccc1Cl.Cn1c(Br)c(Br)c(Br)c1-n1cc(-c2ccc(Cl)c(C(=O)NC3(C#N)CC3)c2)cn1.

What is the InChIKey of 2-chloro-N-(1-cyanocyclopropyl)-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzamide;methyl 2-chloro-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzoate?

The InChIKey is AJHQZAFAEXDNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br3ClN5O.C16H11Br3ClN3O2/c1-27-16(22)14(20)15(21)18(27)28-8-11(7-25-28)10-2-3-13(23)12(6-10)17(29)26-19(9-24)4-5-19;1-22-14(19)12(17)13(18)15(22)23-7-9(6-21-23)8-3-4-11(20)10(5-8)16(24)25-2/h2-3,6-8H,4-5H2,1H3,(H,26,29);3-7H,1-2H3.

What are the key properties of 2-chloro-N-(1-cyanocyclopropyl)-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzamide;methyl 2-chloro-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzoate?

2-chloro-N-(1-cyanocyclopropyl)-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzamide;methyl 2-chloro-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzoate has a molecular weight of 1154.96 g/mol, XLogP of 11.21, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(1-cyanocyclopropyl)-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzamide;methyl 2-chloro-5-[1-(3,4,5-tribromo-1-methylpyrrol-2-yl)pyrazol-4-yl]benzoate is sourced from PubChem (CID 157133162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).