2-chloro-N-cyclopropyl-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-4-fluorobenzamide

C20H14ClF8N5O2 — CID 130357087

About 2-chloro-N-cyclopropyl-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-4-fluorobenzamide

2-chloro-N-cyclopropyl-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-4-fluorobenzamide (PubChem CID 130357087) has the molecular formula C20H14ClF8N5O2 and a molecular weight of 543.80 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-cyclopropyl-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-4-fluorobenzamide
• PubChem CID: 130357087
• Molecular Formula: C20H14ClF8N5O2
• Molecular Weight: 543.80 g/mol
• Exact Mass: 543.07
• IUPAC Name: 2-chloro-N-cyclopropyl-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-4-fluorobenzamide
• SMILES: Cn1nc(C(F)(F)C(F)(F)F)c(OC(F)F)c1-n1cc(-c2cc(C(=O)NC3CC3)c(Cl)cc2F)cn1
• InChI: InChI=1S/C20H14ClF8N5O2/c1-33-17(14(36-18(23)24)15(32-33)19(25,26)20(27,28)29)34-7-8(6-30-34)10-4-11(12(21)5-13(10)22)16(35)31-9-2-3-9/h4-7,9,18H,2-3H2,1H3,(H,31,35)
• InChIKey: LVNXQZKCWXBESF-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.80
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-4-fluorobenzamide?

The IUPAC name of 2-chloro-N-cyclopropyl-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-4-fluorobenzamide (CID 130357087) is 2-chloro-N-cyclopropyl-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-4-fluorobenzamide.

What is the SMILES notation for 2-chloro-N-cyclopropyl-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-4-fluorobenzamide?

The canonical SMILES for 2-chloro-N-cyclopropyl-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-4-fluorobenzamide is Cn1nc(C(F)(F)C(F)(F)F)c(OC(F)F)c1-n1cc(-c2cc(C(=O)NC3CC3)c(Cl)cc2F)cn1.

What is the InChIKey of 2-chloro-N-cyclopropyl-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-4-fluorobenzamide?

The InChIKey is LVNXQZKCWXBESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF8N5O2/c1-33-17(14(36-18(23)24)15(32-33)19(25,26)20(27,28)29)34-7-8(6-30-34)10-4-11(12(21)5-13(10)22)16(35)31-9-2-3-9/h4-7,9,18H,2-3H2,1H3,(H,31,35).

What are the key properties of 2-chloro-N-cyclopropyl-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-4-fluorobenzamide?

2-chloro-N-cyclopropyl-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-4-fluorobenzamide has a molecular weight of 543.80 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-cyclopropyl-5-[1-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]pyrazol-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 130357087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).