3-[(6E)-6-[(4-chlorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid

C20H15ClN2O2 — CID 6309650

IUPAC3-[(6E)-6-[(4-chlorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2ncc3c2/C(=C/c2ccc(Cl)cc2)CC3)c1
InChIInChI=1S/C20H15ClN2O2/c21-17-8-4-13(5-9-17)10-14-6-7-16-12-22-23(19(14)16)18-3-1-2-15(11-18)20(24)25/h1-5,8-12H,6-7H2,(H,24,25)/b14-10+
InChIKeyYHQGDFFRLJMHOW-GXDHUFHOSA-N
MW350.81 g/mol
LogP4.71
Rot. Bonds3

About 3-[(6E)-6-[(4-chlorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid

3-[(6E)-6-[(4-chlorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid (PubChem CID 6309650) has the molecular formula C20H15ClN2O2 and a molecular weight of 350.81 g/mol. Its IUPAC name is 3-[(6E)-6-[(4-chlorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(6E)-6-[(4-chlorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid
PubChem CID6309650
Molecular FormulaC20H15ClN2O2
Molecular Weight350.81 g/mol
Exact Mass350.08
IUPAC Name3-[(6E)-6-[(4-chlorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2ncc3c2/C(=C/c2ccc(Cl)cc2)CC3)c1
InChIInChI=1S/C20H15ClN2O2/c21-17-8-4-13(5-9-17)10-14-6-7-16-12-22-23(19(14)16)18-3-1-2-15(11-18)20(24)25/h1-5,8-12H,6-7H2,(H,24,25)/b14-10+
InChIKeyYHQGDFFRLJMHOW-GXDHUFHOSA-N
XLogP4.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(6E)-6-[(4-chlorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[(6E)-6-[(4-chlorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid (CID 6309650) is 3-[(6E)-6-[(4-chlorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(6E)-6-[(4-chlorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[(6E)-6-[(4-chlorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2ncc3c2/C(=C/c2ccc(Cl)cc2)CC3)c1.
What is the InChIKey of 3-[(6E)-6-[(4-chlorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid?
The InChIKey is YHQGDFFRLJMHOW-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H15ClN2O2/c21-17-8-4-13(5-9-17)10-14-6-7-16-12-22-23(19(14)16)18-3-1-2-15(11-18)20(24)25/h1-5,8-12H,6-7H2,(H,24,25)/b14-10+.
What are the key properties of 3-[(6E)-6-[(4-chlorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid?
3-[(6E)-6-[(4-chlorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid has a molecular weight of 350.81 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6E)-6-[(4-chlorophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 6309650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).