[[2-chloro-5-[1-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl 2-methylpropanoate

C27H21ClF10N6O6S — CID 147969933

About [[2-chloro-5-[1-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl 2-methylpropanoate

[[2-chloro-5-[1-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl 2-methylpropanoate (PubChem CID 147969933) has the molecular formula C27H21ClF10N6O6S and a molecular weight of 783.00 g/mol. Its IUPAC name is [[2-chloro-5-[1-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [[2-chloro-5-[1-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl 2-methylpropanoate
• PubChem CID: 147969933
• Molecular Formula: C27H21ClF10N6O6S
• Molecular Weight: 783.00 g/mol
• Exact Mass: 782.08
• IUPAC Name: [[2-chloro-5-[1-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OCN(C(=O)c1cc(-c2cnn(-c3c(C(F)(F)F)c(OS(=O)(=O)C(F)(C(F)(F)F)C(F)(F)F)nn3C)c2)ccc1Cl)C1(C#N)CC1
• InChI: InChI=1S/C27H21ClF10N6O6S/c1-13(2)22(46)49-12-43(23(11-39)6-7-23)21(45)16-8-14(4-5-17(16)28)15-9-40-44(10-15)20-18(24(29,30)31)19(41-42(20)3)50-51(47,48)25(32,26(33,34)35)27(36,37)38/h4-5,8-10,13H,6-7,12H2,1-3H3
• InChIKey: IRDGPDGMOSGVRA-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 149.41 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.00
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-chloro-5-[1-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl 2-methylpropanoate?

The IUPAC name of [[2-chloro-5-[1-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl 2-methylpropanoate (CID 147969933) is [[2-chloro-5-[1-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl 2-methylpropanoate.

What is the SMILES notation for [[2-chloro-5-[1-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl 2-methylpropanoate?

The canonical SMILES for [[2-chloro-5-[1-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl 2-methylpropanoate is CC(C)C(=O)OCN(C(=O)c1cc(-c2cnn(-c3c(C(F)(F)F)c(OS(=O)(=O)C(F)(C(F)(F)F)C(F)(F)F)nn3C)c2)ccc1Cl)C1(C#N)CC1.

What is the InChIKey of [[2-chloro-5-[1-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl 2-methylpropanoate?

The InChIKey is IRDGPDGMOSGVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF10N6O6S/c1-13(2)22(46)49-12-43(23(11-39)6-7-23)21(45)16-8-14(4-5-17(16)28)15-9-40-44(10-15)20-18(24(29,30)31)19(41-42(20)3)50-51(47,48)25(32,26(33,34)35)27(36,37)38/h4-5,8-10,13H,6-7,12H2,1-3H3.

What are the key properties of [[2-chloro-5-[1-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl 2-methylpropanoate?

[[2-chloro-5-[1-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl 2-methylpropanoate has a molecular weight of 783.00 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-chloro-5-[1-[3-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)-1-methyl-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methyl 2-methylpropanoate is sourced from PubChem (CID 147969933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).