5-[5-(2-chlorophenyl)-1H-imidazol-2-yl]-3-[(1E,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-1H-pyrazol-4-ol;ethane

C22H23ClN4O — CID 143898644

About 5-[5-(2-chlorophenyl)-1H-imidazol-2-yl]-3-[(1E,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-1H-pyrazol-4-ol;ethane

5-[5-(2-chlorophenyl)-1H-imidazol-2-yl]-3-[(1E,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-1H-pyrazol-4-ol;ethane (PubChem CID 143898644) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 5-[5-(2-chlorophenyl)-1H-imidazol-2-yl]-3-[(1E,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-1H-pyrazol-4-ol;ethane.

Molecular Properties

• Compound Name: 5-[5-(2-chlorophenyl)-1H-imidazol-2-yl]-3-[(1E,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-1H-pyrazol-4-ol;ethane
• PubChem CID: 143898644
• Molecular Formula: C22H23ClN4O
• Molecular Weight: 394.91 g/mol
• Exact Mass: 394.16
• IUPAC Name: 5-[5-(2-chlorophenyl)-1H-imidazol-2-yl]-3-[(1E,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-1H-pyrazol-4-ol;ethane
• SMILES: CC.Oc1c(C2=C/C=C\CC/C=C\2)n[nH]c1-c1ncc(-c2ccccc2Cl)[nH]1
• InChI: InChI=1S/C20H17ClN4O.C2H6/c21-15-11-7-6-10-14(15)16-12-22-20(23-16)18-19(26)17(24-25-18)13-8-4-2-1-3-5-9-13;1-2/h2,4-12,26H,1,3H2,(H,22,23)(H,24,25);1-2H3/b4-2-,9-5-,13-8+
• InChIKey: ZCTDUPBQTMFPFC-CQOSZHGQSA-N
• XLogP: 6.14
• TPSA: 77.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.91
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-chlorophenyl)-1H-imidazol-2-yl]-3-[(1E,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-1H-pyrazol-4-ol;ethane?

The IUPAC name of 5-[5-(2-chlorophenyl)-1H-imidazol-2-yl]-3-[(1E,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-1H-pyrazol-4-ol;ethane (CID 143898644) is 5-[5-(2-chlorophenyl)-1H-imidazol-2-yl]-3-[(1E,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-1H-pyrazol-4-ol;ethane.

What is the SMILES notation for 5-[5-(2-chlorophenyl)-1H-imidazol-2-yl]-3-[(1E,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-1H-pyrazol-4-ol;ethane?

The canonical SMILES for 5-[5-(2-chlorophenyl)-1H-imidazol-2-yl]-3-[(1E,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-1H-pyrazol-4-ol;ethane is CC.Oc1c(C2=C/C=C\CC/C=C\2)n[nH]c1-c1ncc(-c2ccccc2Cl)[nH]1.

What is the InChIKey of 5-[5-(2-chlorophenyl)-1H-imidazol-2-yl]-3-[(1E,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-1H-pyrazol-4-ol;ethane?

The InChIKey is ZCTDUPBQTMFPFC-CQOSZHGQSA-N. The full InChI is InChI=1S/C20H17ClN4O.C2H6/c21-15-11-7-6-10-14(15)16-12-22-20(23-16)18-19(26)17(24-25-18)13-8-4-2-1-3-5-9-13;1-2/h2,4-12,26H,1,3H2,(H,22,23)(H,24,25);1-2H3/b4-2-,9-5-,13-8+;.

What are the key properties of 5-[5-(2-chlorophenyl)-1H-imidazol-2-yl]-3-[(1E,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-1H-pyrazol-4-ol;ethane?

5-[5-(2-chlorophenyl)-1H-imidazol-2-yl]-3-[(1E,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-1H-pyrazol-4-ol;ethane has a molecular weight of 394.91 g/mol, XLogP of 6.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(2-chlorophenyl)-1H-imidazol-2-yl]-3-[(1E,3Z,7Z)-cycloocta-1,3,7-trien-1-yl]-1H-pyrazol-4-ol;ethane is sourced from PubChem (CID 143898644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).