2-[3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propyl-ethylamino]-2-oxoacetic acid

C23H24ClN3O4 — CID 67867260

IUPAC2-[3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propyl-ethylamino]-2-oxoacetic acid
SMILESCCN(CCCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)n1)C(=O)C(=O)O
InChIInChI=1S/C23H24ClN3O4/c1-3-26(22(28)23(29)30)14-4-5-18-15-21(16-6-8-17(24)9-7-16)27(25-18)19-10-12-20(31-2)13-11-19/h6-13,15H,3-5,14H2,1-2H3,(H,29,30)
InChIKeyPOYCRAWDNGRAAD-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.07
Rot. Bonds8

About 2-[3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propyl-ethylamino]-2-oxoacetic acid

2-[3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propyl-ethylamino]-2-oxoacetic acid (PubChem CID 67867260) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is 2-[3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propyl-ethylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propyl-ethylamino]-2-oxoacetic acid
PubChem CID67867260
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Name2-[3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propyl-ethylamino]-2-oxoacetic acid
SMILESCCN(CCCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)n1)C(=O)C(=O)O
InChIInChI=1S/C23H24ClN3O4/c1-3-26(22(28)23(29)30)14-4-5-18-15-21(16-6-8-17(24)9-7-16)27(25-18)19-10-12-20(31-2)13-11-19/h6-13,15H,3-5,14H2,1-2H3,(H,29,30)
InChIKeyPOYCRAWDNGRAAD-UHFFFAOYSA-N
XLogP4.07
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoate
CID 11222871
[1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]methanamine
CID 82071935
3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-hydroxy-N,2-dimethylpropanamide
CID 15002765
1-(4-chlorophenyl)-N,N-diethyl-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 42755325
1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carbonitrile
CID 94962094
3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-propan-2-yloxyphenyl)propanoic acid
CID 10368331
3-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]propanoic acid
CID 14497452
5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazole-3-carbaldehyde
CID 54077138
[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]methanamine
CID 82072095
2-[1-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]ethanamine
CID 82071889
2-[1-(4-chlorophenyl)-5-phenylpyrazol-3-yl]acetic acid
CID 54484375
3-(2-chloroethyl)-1-(4-chlorophenyl)-5-phenylpyrazole
CID 154721614

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propyl-ethylamino]-2-oxoacetic acid?
The IUPAC name of 2-[3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propyl-ethylamino]-2-oxoacetic acid (CID 67867260) is 2-[3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propyl-ethylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propyl-ethylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propyl-ethylamino]-2-oxoacetic acid is CCN(CCCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)n1)C(=O)C(=O)O.
What is the InChIKey of 2-[3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propyl-ethylamino]-2-oxoacetic acid?
The InChIKey is POYCRAWDNGRAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-3-26(22(28)23(29)30)14-4-5-18-15-21(16-6-8-17(24)9-7-16)27(25-18)19-10-12-20(31-2)13-11-19/h6-13,15H,3-5,14H2,1-2H3,(H,29,30).
What are the key properties of 2-[3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propyl-ethylamino]-2-oxoacetic acid?
2-[3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propyl-ethylamino]-2-oxoacetic acid has a molecular weight of 441.92 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propyl-ethylamino]-2-oxoacetic acid is sourced from PubChem (CID 67867260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).