N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide

C22H18F4N6O4 — CID 19336643

About N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide

N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide (PubChem CID 19336643) has the molecular formula C22H18F4N6O4 and a molecular weight of 506.42 g/mol. Its IUPAC name is N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide
• PubChem CID: 19336643
• Molecular Formula: C22H18F4N6O4
• Molecular Weight: 506.42 g/mol
• Exact Mass: 506.13
• IUPAC Name: N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide
• SMILES: Cc1c(NC(=O)c2c(NC(=O)c3ccc(COc4c(F)c(F)cc(F)c4F)o3)cnn2C)cnn1C
• InChI: InChI=1S/C22H18F4N6O4/c1-10-14(7-27-31(10)2)29-22(34)19-15(8-28-32(19)3)30-21(33)16-5-4-11(36-16)9-35-20-17(25)12(23)6-13(24)18(20)26/h4-8H,9H2,1-3H3,(H,29,34)(H,30,33)
• InChIKey: LPMCGVGFNJHKAE-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 116.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.42
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide?

The IUPAC name of N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide (CID 19336643) is N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide.

What is the SMILES notation for N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide?

The canonical SMILES for N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide is Cc1c(NC(=O)c2c(NC(=O)c3ccc(COc4c(F)c(F)cc(F)c4F)o3)cnn2C)cnn1C.

What is the InChIKey of N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide?

The InChIKey is LPMCGVGFNJHKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N6O4/c1-10-14(7-27-31(10)2)29-22(34)19-15(8-28-32(19)3)30-21(33)16-5-4-11(36-16)9-35-20-17(25)12(23)6-13(24)18(20)26/h4-8H,9H2,1-3H3,(H,29,34)(H,30,33).

What are the key properties of N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide?

N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide has a molecular weight of 506.42 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide is sourced from PubChem (CID 19336643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).