4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-(4-hydroxy-3-methoxy-5,6,7-trimethyl-1-benzofuran-2-yl)-1-methylpyrazol-5-yl]benzonitrile

C26H23ClFN3O4 — CID 170760234

About 4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-(4-hydroxy-3-methoxy-5,6,7-trimethyl-1-benzofuran-2-yl)-1-methylpyrazol-5-yl]benzonitrile

4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-(4-hydroxy-3-methoxy-5,6,7-trimethyl-1-benzofuran-2-yl)-1-methylpyrazol-5-yl]benzonitrile (PubChem CID 170760234) has the molecular formula C26H23ClFN3O4 and a molecular weight of 495.94 g/mol. Its IUPAC name is 4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-(4-hydroxy-3-methoxy-5,6,7-trimethyl-1-benzofuran-2-yl)-1-methylpyrazol-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-(4-hydroxy-3-methoxy-5,6,7-trimethyl-1-benzofuran-2-yl)-1-methylpyrazol-5-yl]benzonitrile
• PubChem CID: 170760234
• Molecular Formula: C26H23ClFN3O4
• Molecular Weight: 495.94 g/mol
• Exact Mass: 495.14
• IUPAC Name: 4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-(4-hydroxy-3-methoxy-5,6,7-trimethyl-1-benzofuran-2-yl)-1-methylpyrazol-5-yl]benzonitrile
• SMILES: COc1c(-c2cnn(C)c2-c2c(F)c(Cl)cc(OC3CC3)c2C#N)oc2c(C)c(C)c(C)c(O)c12
• InChI: InChI=1S/C26H23ClFN3O4/c1-11-12(2)23(32)20-24(13(11)3)35-25(26(20)33-5)16-10-30-31(4)22(16)19-15(9-29)18(34-14-6-7-14)8-17(27)21(19)28/h8,10,14,32H,6-7H2,1-5H3
• InChIKey: XVMXHINZBSYWDL-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 93.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.94
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-(4-hydroxy-3-methoxy-5,6,7-trimethyl-1-benzofuran-2-yl)-1-methylpyrazol-5-yl]benzonitrile?

The IUPAC name of 4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-(4-hydroxy-3-methoxy-5,6,7-trimethyl-1-benzofuran-2-yl)-1-methylpyrazol-5-yl]benzonitrile (CID 170760234) is 4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-(4-hydroxy-3-methoxy-5,6,7-trimethyl-1-benzofuran-2-yl)-1-methylpyrazol-5-yl]benzonitrile.

What is the SMILES notation for 4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-(4-hydroxy-3-methoxy-5,6,7-trimethyl-1-benzofuran-2-yl)-1-methylpyrazol-5-yl]benzonitrile?

The canonical SMILES for 4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-(4-hydroxy-3-methoxy-5,6,7-trimethyl-1-benzofuran-2-yl)-1-methylpyrazol-5-yl]benzonitrile is COc1c(-c2cnn(C)c2-c2c(F)c(Cl)cc(OC3CC3)c2C#N)oc2c(C)c(C)c(C)c(O)c12.

What is the InChIKey of 4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-(4-hydroxy-3-methoxy-5,6,7-trimethyl-1-benzofuran-2-yl)-1-methylpyrazol-5-yl]benzonitrile?

The InChIKey is XVMXHINZBSYWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O4/c1-11-12(2)23(32)20-24(13(11)3)35-25(26(20)33-5)16-10-30-31(4)22(16)19-15(9-29)18(34-14-6-7-14)8-17(27)21(19)28/h8,10,14,32H,6-7H2,1-5H3.

What are the key properties of 4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-(4-hydroxy-3-methoxy-5,6,7-trimethyl-1-benzofuran-2-yl)-1-methylpyrazol-5-yl]benzonitrile?

4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-(4-hydroxy-3-methoxy-5,6,7-trimethyl-1-benzofuran-2-yl)-1-methylpyrazol-5-yl]benzonitrile has a molecular weight of 495.94 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-(4-hydroxy-3-methoxy-5,6,7-trimethyl-1-benzofuran-2-yl)-1-methylpyrazol-5-yl]benzonitrile is sourced from PubChem (CID 170760234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).