8-[(3-fluorophenyl)methylidene]-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-methyl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

C26H28FN3O3 — CID 91135680

About 8-[(3-fluorophenyl)methylidene]-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-methyl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide

8-[(3-fluorophenyl)methylidene]-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-methyl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (PubChem CID 91135680) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 8-[(3-fluorophenyl)methylidene]-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-methyl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 8-[(3-fluorophenyl)methylidene]-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-methyl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
• PubChem CID: 91135680
• Molecular Formula: C26H28FN3O3
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.21
• IUPAC Name: 8-[(3-fluorophenyl)methylidene]-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-methyl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
• SMILES: Cn1nc(C(=O)N[C@H](CO)Cc2ccc(O)cc2)c2c1C(=Cc1cccc(F)c1)CCCC2
• InChI: InChI=1S/C26H28FN3O3/c1-30-25-19(13-18-5-4-7-20(27)14-18)6-2-3-8-23(25)24(29-30)26(33)28-21(16-31)15-17-9-11-22(32)12-10-17/h4-5,7,9-14,21,31-32H,2-3,6,8,15-16H2,1H3,(H,28,33)/t21-/m0/s1
• InChIKey: NHRHEFKAVDWNOW-NRFANRHFSA-N
• XLogP: 3.87
• TPSA: 87.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[(3-fluorophenyl)methylidene]-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-methyl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The IUPAC name of 8-[(3-fluorophenyl)methylidene]-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-methyl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide (CID 91135680) is 8-[(3-fluorophenyl)methylidene]-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-methyl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide.

What is the SMILES notation for 8-[(3-fluorophenyl)methylidene]-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-methyl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The canonical SMILES for 8-[(3-fluorophenyl)methylidene]-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-methyl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is Cn1nc(C(=O)N[C@H](CO)Cc2ccc(O)cc2)c2c1C(=Cc1cccc(F)c1)CCCC2.

What is the InChIKey of 8-[(3-fluorophenyl)methylidene]-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-methyl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

The InChIKey is NHRHEFKAVDWNOW-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-30-25-19(13-18-5-4-7-20(27)14-18)6-2-3-8-23(25)24(29-30)26(33)28-21(16-31)15-17-9-11-22(32)12-10-17/h4-5,7,9-14,21,31-32H,2-3,6,8,15-16H2,1H3,(H,28,33)/t21-/m0/s1.

What are the key properties of 8-[(3-fluorophenyl)methylidene]-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-methyl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide?

8-[(3-fluorophenyl)methylidene]-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-methyl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3-fluorophenyl)methylidene]-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-methyl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 91135680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).