5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide

C23H19ClF5N5O2 — CID 5235567

About 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide

5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 5235567) has the molecular formula C23H19ClF5N5O2 and a molecular weight of 527.88 g/mol. Its IUPAC name is 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
• PubChem CID: 5235567
• Molecular Formula: C23H19ClF5N5O2
• Molecular Weight: 527.88 g/mol
• Exact Mass: 527.11
• IUPAC Name: 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
• SMILES: Cc1nn(Cc2ccc(C(=O)Nc3c(C)nn(Cc4c(F)c(F)c(F)c(F)c4F)c3C)o2)c(C)c1Cl
• InChI: InChI=1S/C23H19ClF5N5O2/c1-9-16(24)11(3)33(31-9)7-13-5-6-15(36-13)23(35)30-22-10(2)32-34(12(22)4)8-14-17(25)19(27)21(29)20(28)18(14)26/h5-6H,7-8H2,1-4H3,(H,30,35)
• InChIKey: FIVOSCJXIFWSNJ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.88
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?

The IUPAC name of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide (CID 5235567) is 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide.

What is the SMILES notation for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?

The canonical SMILES for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is Cc1nn(Cc2ccc(C(=O)Nc3c(C)nn(Cc4c(F)c(F)c(F)c(F)c4F)c3C)o2)c(C)c1Cl.

What is the InChIKey of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?

The InChIKey is FIVOSCJXIFWSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF5N5O2/c1-9-16(24)11(3)33(31-9)7-13-5-6-15(36-13)23(35)30-22-10(2)32-34(12(22)4)8-14-17(25)19(27)21(29)20(28)18(14)26/h5-6H,7-8H2,1-4H3,(H,30,35).

What are the key properties of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide?

5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 527.88 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 5235567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).