1-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-methoxyethyl]-2-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]-1-methylguanidine

C25H25ClF2N8O2 — CID 142559331

About 1-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-methoxyethyl]-2-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]-1-methylguanidine

1-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-methoxyethyl]-2-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]-1-methylguanidine (PubChem CID 142559331) has the molecular formula C25H25ClF2N8O2 and a molecular weight of 542.98 g/mol. Its IUPAC name is 1-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-methoxyethyl]-2-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]-1-methylguanidine.

Molecular Properties

• Compound Name: 1-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-methoxyethyl]-2-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]-1-methylguanidine
• PubChem CID: 142559331
• Molecular Formula: C25H25ClF2N8O2
• Molecular Weight: 542.98 g/mol
• Exact Mass: 542.18
• IUPAC Name: 1-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-methoxyethyl]-2-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]-1-methylguanidine
• SMILES: COCC(c1ccc(Cl)c(-c2ncn[nH]2)c1)N(C)/C(N)=N/C(C=O)c1ccc(-c2cnn(C(F)F)c2)cc1
• InChI: InChI=1S/C25H25ClF2N8O2/c1-35(22(13-38-2)17-7-8-20(26)19(9-17)23-30-14-31-34-23)25(29)33-21(12-37)16-5-3-15(4-6-16)18-10-32-36(11-18)24(27)28/h3-12,14,21-22,24H,13H2,1-2H3,(H2,29,33)(H,30,31,34)
• InChIKey: HMJBTQFPHGARRE-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 127.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.98
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-methoxyethyl]-2-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]-1-methylguanidine?

The IUPAC name of 1-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-methoxyethyl]-2-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]-1-methylguanidine (CID 142559331) is 1-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-methoxyethyl]-2-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]-1-methylguanidine.

What is the SMILES notation for 1-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-methoxyethyl]-2-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]-1-methylguanidine?

The canonical SMILES for 1-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-methoxyethyl]-2-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]-1-methylguanidine is COCC(c1ccc(Cl)c(-c2ncn[nH]2)c1)N(C)/C(N)=N/C(C=O)c1ccc(-c2cnn(C(F)F)c2)cc1.

What is the InChIKey of 1-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-methoxyethyl]-2-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]-1-methylguanidine?

The InChIKey is HMJBTQFPHGARRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N8O2/c1-35(22(13-38-2)17-7-8-20(26)19(9-17)23-30-14-31-34-23)25(29)33-21(12-37)16-5-3-15(4-6-16)18-10-32-36(11-18)24(27)28/h3-12,14,21-22,24H,13H2,1-2H3,(H2,29,33)(H,30,31,34).

What are the key properties of 1-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-methoxyethyl]-2-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]-1-methylguanidine?

1-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-methoxyethyl]-2-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]-1-methylguanidine has a molecular weight of 542.98 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-methoxyethyl]-2-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]-1-methylguanidine is sourced from PubChem (CID 142559331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).