(8E)-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 25069882

IUPAC(8E)-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
SMILESCn1nc(C(=O)N[C@H](CO)Cc2ccc(O)cc2)c2c1/C(=C/c1cccc(F)c1)CCCC2
InChIInChI=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)/b19-13+/t21-/m0/s1
InChIKeyNHRHEFKAVDWNOW-YMFQVDJJSA-N
MW449.53 g/mol
LogP3.87
Rot. Bonds6

About (8E)-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

(8E)-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 25069882) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is (8E)-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(8E)-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 CID25069882
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name(8E)-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
SMILESCn1nc(C(=O)N[C@H](CO)Cc2ccc(O)cc2)c2c1/C(=C/c1cccc(F)c1)CCCC2
InChIInChI=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)/b19-13+/t21-/m0/s1
InChIKeyNHRHEFKAVDWNOW-YMFQVDJJSA-N
XLogP3.87
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (8E)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E)-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 (8E)-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 25069882) is (8E)-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 (8E)-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 (8E)-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)c2c1/C(=C/c1cccc(F)c1)CCCC2.
What is the InChIKey of (8E)-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-YMFQVDJJSA-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)/b19-13+/t21-/m0/s1.
What are the key properties of (8E)-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?
(8E)-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 (8E)-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 25069882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).