methyl 5-[1-[3-bromo-1-(bromomethyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate;methyl 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate

C39H25Br3Cl2F14N6O5 — CID 158499992

About methyl 5-[1-[3-bromo-1-(bromomethyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate;methyl 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate

methyl 5-[1-[3-bromo-1-(bromomethyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate;methyl 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate (PubChem CID 158499992) has the molecular formula C39H25Br3Cl2F14N6O5 and a molecular weight of 1234.26 g/mol. Its IUPAC name is methyl 5-[1-[3-bromo-1-(bromomethyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate;methyl 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate.

Molecular Properties

• Compound Name: methyl 5-[1-[3-bromo-1-(bromomethyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate;methyl 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate
• PubChem CID: 158499992
• Molecular Formula: C39H25Br3Cl2F14N6O5
• Molecular Weight: 1234.26 g/mol
• Exact Mass: 1229.86
• IUPAC Name: methyl 5-[1-[3-bromo-1-(bromomethyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate;methyl 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate
• SMILES: COC(=O)c1cc(-c2cnn(-c3c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)n3CBr)c2)ccc1Cl.COCn1c(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1-n1cc(-c2ccc(Cl)c(C(=O)OC)c2)cn1
• InChI: InChI=1S/C20H14BrClF7N3O3.C19H11Br2ClF7N3O2/c1-34-9-31-15(18(23,19(24,25)26)20(27,28)29)6-13(21)16(31)32-8-11(7-30-32)10-3-4-14(22)12(5-10)17(33)35-2;1-34-16(33)11-4-9(2-3-13(11)22)10-6-30-32(7-10)15-12(21)5-14(31(15)8-20)17(23,18(24,25)26)19(27,28)29/h3-8H,9H2,1-2H3;2-7H,8H2,1H3
• InChIKey: HJTRMTCZHVGAOO-UHFFFAOYSA-N
• XLogP: 13.62
• TPSA: 107.33 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.26
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[3-bromo-1-(bromomethyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate;methyl 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate?

The IUPAC name of methyl 5-[1-[3-bromo-1-(bromomethyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate;methyl 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate (CID 158499992) is methyl 5-[1-[3-bromo-1-(bromomethyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate;methyl 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate.

What is the SMILES notation for methyl 5-[1-[3-bromo-1-(bromomethyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate;methyl 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate?

The canonical SMILES for methyl 5-[1-[3-bromo-1-(bromomethyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate;methyl 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate is COC(=O)c1cc(-c2cnn(-c3c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)n3CBr)c2)ccc1Cl.COCn1c(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1-n1cc(-c2ccc(Cl)c(C(=O)OC)c2)cn1.

What is the InChIKey of methyl 5-[1-[3-bromo-1-(bromomethyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate;methyl 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate?

The InChIKey is HJTRMTCZHVGAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClF7N3O3.C19H11Br2ClF7N3O2/c1-34-9-31-15(18(23,19(24,25)26)20(27,28)29)6-13(21)16(31)32-8-11(7-30-32)10-3-4-14(22)12(5-10)17(33)35-2;1-34-16(33)11-4-9(2-3-13(11)22)10-6-30-32(7-10)15-12(21)5-14(31(15)8-20)17(23,18(24,25)26)19(27,28)29/h3-8H,9H2,1-2H3;2-7H,8H2,1H3.

What are the key properties of methyl 5-[1-[3-bromo-1-(bromomethyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate;methyl 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate?

methyl 5-[1-[3-bromo-1-(bromomethyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate;methyl 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate has a molecular weight of 1234.26 g/mol, XLogP of 13.62, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[1-[3-bromo-1-(bromomethyl)-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate;methyl 5-[1-[3-bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-(methoxymethyl)pyrrol-2-yl]pyrazol-4-yl]-2-chlorobenzoate is sourced from PubChem (CID 158499992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).