3-[5-[(2Z,4E)-3-chloro-5-[ethyl(methyl)amino]hepta-2,4-dien-2-yl]-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid

C30H36ClN3O2 — CID 143164167

IUPAC3-[5-[(2Z,4E)-3-chloro-5-[ethyl(methyl)amino]hepta-2,4-dien-2-yl]-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
SMILESCC/C(=C\C(Cl)=C(/C)c1cc(CC(C(=O)O)c2cccc(C)c2)nn1-c1ccc(C)cc1)N(C)CC
InChIInChI=1S/C30H36ClN3O2/c1-7-25(33(6)8-2)19-28(31)22(5)29-18-24(32-34(29)26-14-12-20(3)13-15-26)17-27(30(35)36)23-11-9-10-21(4)16-23/h9-16,18-19,27H,7-8,17H2,1-6H3,(H,35,36)/b25-19+,28-22-
InChIKeyFGXMHEHYFZXASD-MPBKRBADSA-N
MW506.09 g/mol
LogP7.12
Rot. Bonds10

About 3-[5-[(2Z,4E)-3-chloro-5-[ethyl(methyl)amino]hepta-2,4-dien-2-yl]-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid

3-[5-[(2Z,4E)-3-chloro-5-[ethyl(methyl)amino]hepta-2,4-dien-2-yl]-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid (PubChem CID 143164167) has the molecular formula C30H36ClN3O2 and a molecular weight of 506.09 g/mol. Its IUPAC name is 3-[5-[(2Z,4E)-3-chloro-5-[ethyl(methyl)amino]hepta-2,4-dien-2-yl]-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[5-[(2Z,4E)-3-chloro-5-[ethyl(methyl)amino]hepta-2,4-dien-2-yl]-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
PubChem CID143164167
Molecular FormulaC30H36ClN3O2
Molecular Weight506.09 g/mol
Exact Mass505.25
IUPAC Name3-[5-[(2Z,4E)-3-chloro-5-[ethyl(methyl)amino]hepta-2,4-dien-2-yl]-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
SMILESCC/C(=C\C(Cl)=C(/C)c1cc(CC(C(=O)O)c2cccc(C)c2)nn1-c1ccc(C)cc1)N(C)CC
InChIInChI=1S/C30H36ClN3O2/c1-7-25(33(6)8-2)19-28(31)22(5)29-18-24(32-34(29)26-14-12-20(3)13-15-26)17-27(30(35)36)23-11-9-10-21(4)16-23/h9-16,18-19,27H,7-8,17H2,1-6H3,(H,35,36)/b25-19+,28-22-
InChIKeyFGXMHEHYFZXASD-MPBKRBADSA-N
XLogP7.12
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.09
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[5-[(2Z,4E)-3-chloro-5-[ethyl(methyl)amino]hepta-2,4-dien-2-yl]-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid with MolForge

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Related Compounds

2-(3-methylphenyl)-3-[1-(4-methylphenyl)-5-[4-[methyl(propan-2-yl)amino]phenyl]pyrazol-3-yl]propanoic acid
CID 22171016
2-(3-methylphenyl)-3-[1-(4-methylphenyl)pyrazol-3-yl]propanoic acid
CID 142851704
3-[5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
CID 11743963
3-[1-[(3,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
CID 59984404
3-[1-(4-hydroxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanamide
CID 142851628
ethyl 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoate
CID 23568904
3-[1-(3,4-dichlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-iodophenyl)propanoic acid
CID 10370933
2-(3-methylphenyl)-3-[5-(4-phenylmethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanoic acid
CID 22171107
(2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid
CID 58630668
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-(3-methylphenyl)propanoic acid
CID 79431571
(E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoic acid
CID 22171026
2-(3-methylphenyl)-3-trimethylsilylpropanoic acid
CID 106322983

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2Z,4E)-3-chloro-5-[ethyl(methyl)amino]hepta-2,4-dien-2-yl]-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-[5-[(2Z,4E)-3-chloro-5-[ethyl(methyl)amino]hepta-2,4-dien-2-yl]-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid (CID 143164167) is 3-[5-[(2Z,4E)-3-chloro-5-[ethyl(methyl)amino]hepta-2,4-dien-2-yl]-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[5-[(2Z,4E)-3-chloro-5-[ethyl(methyl)amino]hepta-2,4-dien-2-yl]-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-[5-[(2Z,4E)-3-chloro-5-[ethyl(methyl)amino]hepta-2,4-dien-2-yl]-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid is CC/C(=C\C(Cl)=C(/C)c1cc(CC(C(=O)O)c2cccc(C)c2)nn1-c1ccc(C)cc1)N(C)CC.
What is the InChIKey of 3-[5-[(2Z,4E)-3-chloro-5-[ethyl(methyl)amino]hepta-2,4-dien-2-yl]-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?
The InChIKey is FGXMHEHYFZXASD-MPBKRBADSA-N. The full InChI is InChI=1S/C30H36ClN3O2/c1-7-25(33(6)8-2)19-28(31)22(5)29-18-24(32-34(29)26-14-12-20(3)13-15-26)17-27(30(35)36)23-11-9-10-21(4)16-23/h9-16,18-19,27H,7-8,17H2,1-6H3,(H,35,36)/b25-19+,28-22-.
What are the key properties of 3-[5-[(2Z,4E)-3-chloro-5-[ethyl(methyl)amino]hepta-2,4-dien-2-yl]-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?
3-[5-[(2Z,4E)-3-chloro-5-[ethyl(methyl)amino]hepta-2,4-dien-2-yl]-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid has a molecular weight of 506.09 g/mol, XLogP of 7.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2Z,4E)-3-chloro-5-[ethyl(methyl)amino]hepta-2,4-dien-2-yl]-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 143164167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).