3-[1-(4-chlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-[(1E,3Z,6Z,8Z)-5-methylidenecyclodeca-1,3,6,8-tetraen-1-yl]propanoic acid

C30H27ClN2O2 — CID 142987639

IUPAC3-[1-(4-chlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-[(1E,3Z,6Z,8Z)-5-methylidenecyclodeca-1,3,6,8-tetraen-1-yl]propanoic acid
SMILESC=C1/C=C\C=C/C/C(C(Cc2cc(-c3ccc(C)cc3)n(-c3ccc(Cl)cc3)n2)C(=O)O)=C\C=C/1
InChIInChI=1S/C30H27ClN2O2/c1-21-7-4-3-5-9-23(10-6-8-21)28(30(34)35)19-26-20-29(24-13-11-22(2)12-14-24)33(32-26)27-17-15-25(31)16-18-27/h3-8,10-18,20,28H,1,9,19H2,2H3,(H,34,35)/b5-3-,7-4-,8-6-,23-10+
InChIKeyQIUOQUDQMGQZDJ-HLWOPAJXSA-N
MW483.01 g/mol
LogP7.30
Rot. Bonds6

About 3-[1-(4-chlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-[(1E,3Z,6Z,8Z)-5-methylidenecyclodeca-1,3,6,8-tetraen-1-yl]propanoic acid

3-[1-(4-chlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-[(1E,3Z,6Z,8Z)-5-methylidenecyclodeca-1,3,6,8-tetraen-1-yl]propanoic acid (PubChem CID 142987639) has the molecular formula C30H27ClN2O2 and a molecular weight of 483.01 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-[(1E,3Z,6Z,8Z)-5-methylidenecyclodeca-1,3,6,8-tetraen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-[(1E,3Z,6Z,8Z)-5-methylidenecyclodeca-1,3,6,8-tetraen-1-yl]propanoic acid
PubChem CID142987639
Molecular FormulaC30H27ClN2O2
Molecular Weight483.01 g/mol
Exact Mass482.18
IUPAC Name3-[1-(4-chlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-[(1E,3Z,6Z,8Z)-5-methylidenecyclodeca-1,3,6,8-tetraen-1-yl]propanoic acid
SMILESC=C1/C=C\C=C/C/C(C(Cc2cc(-c3ccc(C)cc3)n(-c3ccc(Cl)cc3)n2)C(=O)O)=C\C=C/1
InChIInChI=1S/C30H27ClN2O2/c1-21-7-4-3-5-9-23(10-6-8-21)28(30(34)35)19-26-20-29(24-13-11-22(2)12-14-24)33(32-26)27-17-15-25(31)16-18-27/h3-8,10-18,20,28H,1,9,19H2,2H3,(H,34,35)/b5-3-,7-4-,8-6-,23-10+
InChIKeyQIUOQUDQMGQZDJ-HLWOPAJXSA-N
XLogP7.30
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.01
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-[(1E,3Z,6Z,8Z)-5-methylidenecyclodeca-1,3,6,8-tetraen-1-yl]propanoic acid?
The IUPAC name of 3-[1-(4-chlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-[(1E,3Z,6Z,8Z)-5-methylidenecyclodeca-1,3,6,8-tetraen-1-yl]propanoic acid (CID 142987639) is 3-[1-(4-chlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-[(1E,3Z,6Z,8Z)-5-methylidenecyclodeca-1,3,6,8-tetraen-1-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-[(1E,3Z,6Z,8Z)-5-methylidenecyclodeca-1,3,6,8-tetraen-1-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-chlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-[(1E,3Z,6Z,8Z)-5-methylidenecyclodeca-1,3,6,8-tetraen-1-yl]propanoic acid is C=C1/C=C\C=C/C/C(C(Cc2cc(-c3ccc(C)cc3)n(-c3ccc(Cl)cc3)n2)C(=O)O)=C\C=C/1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-[(1E,3Z,6Z,8Z)-5-methylidenecyclodeca-1,3,6,8-tetraen-1-yl]propanoic acid?
The InChIKey is QIUOQUDQMGQZDJ-HLWOPAJXSA-N. The full InChI is InChI=1S/C30H27ClN2O2/c1-21-7-4-3-5-9-23(10-6-8-21)28(30(34)35)19-26-20-29(24-13-11-22(2)12-14-24)33(32-26)27-17-15-25(31)16-18-27/h3-8,10-18,20,28H,1,9,19H2,2H3,(H,34,35)/b5-3-,7-4-,8-6-,23-10+.
What are the key properties of 3-[1-(4-chlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-[(1E,3Z,6Z,8Z)-5-methylidenecyclodeca-1,3,6,8-tetraen-1-yl]propanoic acid?
3-[1-(4-chlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-[(1E,3Z,6Z,8Z)-5-methylidenecyclodeca-1,3,6,8-tetraen-1-yl]propanoic acid has a molecular weight of 483.01 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-[(1E,3Z,6Z,8Z)-5-methylidenecyclodeca-1,3,6,8-tetraen-1-yl]propanoic acid is sourced from PubChem (CID 142987639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).