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

C25H23ClFN3O3 — CID 68963852

IUPAC(2S)-2-[[(8E)-8-[(3-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)c1[nH]nc2c1CCCC/C2=C\c1cccc(Cl)c1
InChIInChI=1S/C25H23ClFN3O3/c26-18-6-3-4-16(13-18)12-17-5-1-2-7-20-22(17)29-30-23(20)24(31)28-21(25(32)33)14-15-8-10-19(27)11-9-15/h3-4,6,8-13,21H,1-2,5,7,14H2,(H,28,31)(H,29,30)(H,32,33)/b17-12+/t21-/m0/s1
InChIKeyUSHVGSAZRJHLBH-RKCQOLGWSA-N
MW467.93 g/mol
LogP4.89
Rot. Bonds6

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

(2S)-2-[[(8E)-8-[(3-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 68963852) has the molecular formula C25H23ClFN3O3 and a molecular weight of 467.93 g/mol. Its IUPAC name is (2S)-2-[[(8E)-8-[(3-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(8E)-8-[(3-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID68963852
Molecular FormulaC25H23ClFN3O3
Molecular Weight467.93 g/mol
Exact Mass467.14
IUPAC Name(2S)-2-[[(8E)-8-[(3-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)c1[nH]nc2c1CCCC/C2=C\c1cccc(Cl)c1
InChIInChI=1S/C25H23ClFN3O3/c26-18-6-3-4-16(13-18)12-17-5-1-2-7-20-22(17)29-30-23(20)24(31)28-21(25(32)33)14-15-8-10-19(27)11-9-15/h3-4,6,8-13,21H,1-2,5,7,14H2,(H,28,31)(H,29,30)(H,32,33)/b17-12+/t21-/m0/s1
InChIKeyUSHVGSAZRJHLBH-RKCQOLGWSA-N
XLogP4.89
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(8E)-8-[(3-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(8E)-8-[(3-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 68963852) is (2S)-2-[[(8E)-8-[(3-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(8E)-8-[(3-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(8E)-8-[(3-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)c1[nH]nc2c1CCCC/C2=C\c1cccc(Cl)c1.
What is the InChIKey of (2S)-2-[[(8E)-8-[(3-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is USHVGSAZRJHLBH-RKCQOLGWSA-N. The full InChI is InChI=1S/C25H23ClFN3O3/c26-18-6-3-4-16(13-18)12-17-5-1-2-7-20-22(17)29-30-23(20)24(31)28-21(25(32)33)14-15-8-10-19(27)11-9-15/h3-4,6,8-13,21H,1-2,5,7,14H2,(H,28,31)(H,29,30)(H,32,33)/b17-12+/t21-/m0/s1.
What are the key properties of (2S)-2-[[(8E)-8-[(3-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
(2S)-2-[[(8E)-8-[(3-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 467.93 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(8E)-8-[(3-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-2H-cyclohepta[c]pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 68963852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).