methyl (2S)-2-[[(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate

C26H25ClFN3O3 — CID 58882639

IUPACmethyl (2S)-2-[[(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1[nH]nc2c1CCCC/C2=C\c1ccc(Cl)cc1
InChIInChI=1S/C26H25ClFN3O3/c1-34-26(33)22(15-17-8-12-20(28)13-9-17)29-25(32)24-21-5-3-2-4-18(23(21)30-31-24)14-16-6-10-19(27)11-7-16/h6-14,22H,2-5,15H2,1H3,(H,29,32)(H,30,31)/b18-14+/t22-/m0/s1
InChIKeyYYFIWSHVJPMONV-RRXSNJIPSA-N
MW481.96 g/mol
LogP4.98
Rot. Bonds6

About methyl (2S)-2-[[(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate

methyl (2S)-2-[[(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate (PubChem CID 58882639) has the molecular formula C26H25ClFN3O3 and a molecular weight of 481.96 g/mol. Its IUPAC name is methyl (2S)-2-[[(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
PubChem CID58882639
Molecular FormulaC26H25ClFN3O3
Molecular Weight481.96 g/mol
Exact Mass481.16
IUPAC Namemethyl (2S)-2-[[(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1[nH]nc2c1CCCC/C2=C\c1ccc(Cl)cc1
InChIInChI=1S/C26H25ClFN3O3/c1-34-26(33)22(15-17-8-12-20(28)13-9-17)29-25(32)24-21-5-3-2-4-18(23(21)30-31-24)14-16-6-10-19(27)11-7-16/h6-14,22H,2-5,15H2,1H3,(H,29,32)(H,30,31)/b18-14+/t22-/m0/s1
InChIKeyYYFIWSHVJPMONV-RRXSNJIPSA-N
XLogP4.98
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate (CID 58882639) is methyl (2S)-2-[[(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate is COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1[nH]nc2c1CCCC/C2=C\c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-2-[[(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is YYFIWSHVJPMONV-RRXSNJIPSA-N. The full InChI is InChI=1S/C26H25ClFN3O3/c1-34-26(33)22(15-17-8-12-20(28)13-9-17)29-25(32)24-21-5-3-2-4-18(23(21)30-31-24)14-16-6-10-19(27)11-7-16/h6-14,22H,2-5,15H2,1H3,(H,29,32)(H,30,31)/b18-14+/t22-/m0/s1.
What are the key properties of methyl (2S)-2-[[(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate?
methyl (2S)-2-[[(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 481.96 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(8E)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 58882639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).