N-anilino-N'-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboximidamide

C25H27F2N5 — CID 67411586

About N-anilino-N'-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboximidamide

N-anilino-N'-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboximidamide (PubChem CID 67411586) has the molecular formula C25H27F2N5 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-anilino-N'-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboximidamide.

Molecular Properties

• Compound Name: N-anilino-N'-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboximidamide
• PubChem CID: 67411586
• Molecular Formula: C25H27F2N5
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.22
• IUPAC Name: N-anilino-N'-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboximidamide
• SMILES: Cn1cc(/C(=N/c2ccccc2C2CC3CCC2C3)NNc2ccccc2)c(C(F)F)n1
• InChI: InChI=1S/C25H27F2N5/c1-32-15-21(23(31-32)24(26)27)25(30-29-18-7-3-2-4-8-18)28-22-10-6-5-9-19(22)20-14-16-11-12-17(20)13-16/h2-10,15-17,20,24,29H,11-14H2,1H3,(H,28,30)
• InChIKey: KKKPFHLXHHCPPR-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-anilino-N'-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboximidamide?

The IUPAC name of N-anilino-N'-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboximidamide (CID 67411586) is N-anilino-N'-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboximidamide.

What is the SMILES notation for N-anilino-N'-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboximidamide?

The canonical SMILES for N-anilino-N'-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboximidamide is Cn1cc(/C(=N/c2ccccc2C2CC3CCC2C3)NNc2ccccc2)c(C(F)F)n1.

What is the InChIKey of N-anilino-N'-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboximidamide?

The InChIKey is KKKPFHLXHHCPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5/c1-32-15-21(23(31-32)24(26)27)25(30-29-18-7-3-2-4-8-18)28-22-10-6-5-9-19(22)20-14-16-11-12-17(20)13-16/h2-10,15-17,20,24,29H,11-14H2,1H3,(H,28,30).

What are the key properties of N-anilino-N'-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboximidamide?

N-anilino-N'-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboximidamide has a molecular weight of 435.52 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-anilino-N'-[2-(2-bicyclo[2.2.1]heptanyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboximidamide is sourced from PubChem (CID 67411586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).