1-[(4-propan-2-ylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide

C24H21F4N5O2 — CID 19275945

About 1-[(4-propan-2-ylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide

1-[(4-propan-2-ylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide (PubChem CID 19275945) has the molecular formula C24H21F4N5O2 and a molecular weight of 487.46 g/mol. Its IUPAC name is 1-[(4-propan-2-ylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-propan-2-ylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
• PubChem CID: 19275945
• Molecular Formula: C24H21F4N5O2
• Molecular Weight: 487.46 g/mol
• Exact Mass: 487.16
• IUPAC Name: 1-[(4-propan-2-ylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
• SMILES: CC(C)c1ccc(OCn2ccc(C(=O)Nc3cnn(Cc4c(F)cc(F)c(F)c4F)c3)n2)cc1
• InChI: InChI=1S/C24H21F4N5O2/c1-14(2)15-3-5-17(6-4-15)35-13-32-8-7-21(31-32)24(34)30-16-10-29-33(11-16)12-18-19(25)9-20(26)23(28)22(18)27/h3-11,14H,12-13H2,1-2H3,(H,30,34)
• InChIKey: JMSPZXAGEGTZHN-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.46
LogP ≤ 5	5.10
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 1-[(4-propan-2-ylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(4-propan-2-ylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide (CID 19275945) is 1-[(4-propan-2-ylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(4-propan-2-ylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(4-propan-2-ylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide is CC(C)c1ccc(OCn2ccc(C(=O)Nc3cnn(Cc4c(F)cc(F)c(F)c4F)c3)n2)cc1.

What is the InChIKey of 1-[(4-propan-2-ylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide?

The InChIKey is JMSPZXAGEGTZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O2/c1-14(2)15-3-5-17(6-4-15)35-13-32-8-7-21(31-32)24(34)30-16-10-29-33(11-16)12-18-19(25)9-20(26)23(28)22(18)27/h3-11,14H,12-13H2,1-2H3,(H,30,34).

What are the key properties of 1-[(4-propan-2-ylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide?

1-[(4-propan-2-ylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide has a molecular weight of 487.46 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-propan-2-ylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19275945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).