2-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]-N-(1-cyanocyclopropyl)-N-(hydroxymethyl)benzamide

C25H15ClF10N4O3 — CID 175736562

About 2-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]-N-(1-cyanocyclopropyl)-N-(hydroxymethyl)benzamide

2-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]-N-(1-cyanocyclopropyl)-N-(hydroxymethyl)benzamide (PubChem CID 175736562) has the molecular formula C25H15ClF10N4O3 and a molecular weight of 644.85 g/mol. Its IUPAC name is 2-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]-N-(1-cyanocyclopropyl)-N-(hydroxymethyl)benzamide.

Molecular Properties

• Compound Name: 2-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]-N-(1-cyanocyclopropyl)-N-(hydroxymethyl)benzamide
• PubChem CID: 175736562
• Molecular Formula: C25H15ClF10N4O3
• Molecular Weight: 644.85 g/mol
• Exact Mass: 644.07
• IUPAC Name: 2-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]-N-(1-cyanocyclopropyl)-N-(hydroxymethyl)benzamide
• SMILES: N#CC1(N(CO)C(=O)c2ccccc2-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC(F)(F)F)c2)CC1
• InChI: InChI=1S/C25H15ClF10N4O3/c26-17-7-14(22(27,23(28,29)30)24(31,32)33)8-18(43-25(34,35)36)19(17)40-10-13(9-38-40)15-3-1-2-4-16(15)20(42)39(12-41)21(11-37)5-6-21/h1-4,7-10,41H,5-6,12H2
• InChIKey: NQBZWUQTANSHIF-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 91.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.85
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]-N-(1-cyanocyclopropyl)-N-(hydroxymethyl)benzamide?

The IUPAC name of 2-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]-N-(1-cyanocyclopropyl)-N-(hydroxymethyl)benzamide (CID 175736562) is 2-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]-N-(1-cyanocyclopropyl)-N-(hydroxymethyl)benzamide.

What is the SMILES notation for 2-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]-N-(1-cyanocyclopropyl)-N-(hydroxymethyl)benzamide?

The canonical SMILES for 2-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]-N-(1-cyanocyclopropyl)-N-(hydroxymethyl)benzamide is N#CC1(N(CO)C(=O)c2ccccc2-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC(F)(F)F)c2)CC1.

What is the InChIKey of 2-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]-N-(1-cyanocyclopropyl)-N-(hydroxymethyl)benzamide?

The InChIKey is NQBZWUQTANSHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF10N4O3/c26-17-7-14(22(27,23(28,29)30)24(31,32)33)8-18(43-25(34,35)36)19(17)40-10-13(9-38-40)15-3-1-2-4-16(15)20(42)39(12-41)21(11-37)5-6-21/h1-4,7-10,41H,5-6,12H2.

What are the key properties of 2-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]-N-(1-cyanocyclopropyl)-N-(hydroxymethyl)benzamide?

2-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]-N-(1-cyanocyclopropyl)-N-(hydroxymethyl)benzamide has a molecular weight of 644.85 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]-N-(1-cyanocyclopropyl)-N-(hydroxymethyl)benzamide is sourced from PubChem (CID 175736562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).