5-[1-[(4-chloro-2,2-dimethyl-1,3-dioxan-5-yl)methyl]pyrazol-4-yl]-3-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole

C19H25ClFN7O2 — CID 172813639

About 5-[1-[(4-chloro-2,2-dimethyl-1,3-dioxan-5-yl)methyl]pyrazol-4-yl]-3-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole

5-[1-[(4-chloro-2,2-dimethyl-1,3-dioxan-5-yl)methyl]pyrazol-4-yl]-3-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole (PubChem CID 172813639) has the molecular formula C19H25ClFN7O2 and a molecular weight of 437.91 g/mol. Its IUPAC name is 5-[1-[(4-chloro-2,2-dimethyl-1,3-dioxan-5-yl)methyl]pyrazol-4-yl]-3-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 5-[1-[(4-chloro-2,2-dimethyl-1,3-dioxan-5-yl)methyl]pyrazol-4-yl]-3-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole
• PubChem CID: 172813639
• Molecular Formula: C19H25ClFN7O2
• Molecular Weight: 437.91 g/mol
• Exact Mass: 437.17
• IUPAC Name: 5-[1-[(4-chloro-2,2-dimethyl-1,3-dioxan-5-yl)methyl]pyrazol-4-yl]-3-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole
• SMILES: CCn1nc(C)c(F)c1-c1nc(-c2cnn(CC3COC(C)(C)OC3Cl)c2)n(C)n1
• InChI: InChI=1S/C19H25ClFN7O2/c1-6-28-15(14(21)11(2)24-28)17-23-18(26(5)25-17)12-7-22-27(8-12)9-13-10-29-19(3,4)30-16(13)20/h7-8,13,16H,6,9-10H2,1-5H3
• InChIKey: SNERFZNEBLPOTM-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 84.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.91
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-chloro-2,2-dimethyl-1,3-dioxan-5-yl)methyl]pyrazol-4-yl]-3-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole?

The IUPAC name of 5-[1-[(4-chloro-2,2-dimethyl-1,3-dioxan-5-yl)methyl]pyrazol-4-yl]-3-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole (CID 172813639) is 5-[1-[(4-chloro-2,2-dimethyl-1,3-dioxan-5-yl)methyl]pyrazol-4-yl]-3-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole.

What is the SMILES notation for 5-[1-[(4-chloro-2,2-dimethyl-1,3-dioxan-5-yl)methyl]pyrazol-4-yl]-3-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole?

The canonical SMILES for 5-[1-[(4-chloro-2,2-dimethyl-1,3-dioxan-5-yl)methyl]pyrazol-4-yl]-3-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole is CCn1nc(C)c(F)c1-c1nc(-c2cnn(CC3COC(C)(C)OC3Cl)c2)n(C)n1.

What is the InChIKey of 5-[1-[(4-chloro-2,2-dimethyl-1,3-dioxan-5-yl)methyl]pyrazol-4-yl]-3-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole?

The InChIKey is SNERFZNEBLPOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFN7O2/c1-6-28-15(14(21)11(2)24-28)17-23-18(26(5)25-17)12-7-22-27(8-12)9-13-10-29-19(3,4)30-16(13)20/h7-8,13,16H,6,9-10H2,1-5H3.

What are the key properties of 5-[1-[(4-chloro-2,2-dimethyl-1,3-dioxan-5-yl)methyl]pyrazol-4-yl]-3-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole?

5-[1-[(4-chloro-2,2-dimethyl-1,3-dioxan-5-yl)methyl]pyrazol-4-yl]-3-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole has a molecular weight of 437.91 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(4-chloro-2,2-dimethyl-1,3-dioxan-5-yl)methyl]pyrazol-4-yl]-3-(1-ethyl-4-fluoro-3-methylpyrazol-5-yl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 172813639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).