3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-propan-2-yloxyphenyl)propanoic acid

C28H27ClN2O4 — CID 10368331

IUPAC3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-propan-2-yloxyphenyl)propanoic acid
SMILESCOc1ccc(-n2nc(CC(C(=O)O)c3cccc(OC(C)C)c3)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H27ClN2O4/c1-18(2)35-25-6-4-5-20(15-25)26(28(32)33)16-22-17-27(19-7-9-21(29)10-8-19)31(30-22)23-11-13-24(34-3)14-12-23/h4-15,17-18,26H,16H2,1-3H3,(H,32,33)
InChIKeyGIZJSBBZOWKICH-UHFFFAOYSA-N
MW490.99 g/mol
LogP6.40
Rot. Bonds9

About 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-propan-2-yloxyphenyl)propanoic acid

3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-propan-2-yloxyphenyl)propanoic acid (PubChem CID 10368331) has the molecular formula C28H27ClN2O4 and a molecular weight of 490.99 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-propan-2-yloxyphenyl)propanoic acid
PubChem CID10368331
Molecular FormulaC28H27ClN2O4
Molecular Weight490.99 g/mol
Exact Mass490.17
IUPAC Name3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-propan-2-yloxyphenyl)propanoic acid
SMILESCOc1ccc(-n2nc(CC(C(=O)O)c3cccc(OC(C)C)c3)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H27ClN2O4/c1-18(2)35-25-6-4-5-20(15-25)26(28(32)33)16-22-17-27(19-7-9-21(29)10-8-19)31(30-22)23-11-13-24(34-3)14-12-23/h4-15,17-18,26H,16H2,1-3H3,(H,32,33)
InChIKeyGIZJSBBZOWKICH-UHFFFAOYSA-N
XLogP6.40
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.99
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid
CID 58630668
2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanoic acid
CID 59984388
3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-hydroxy-N,2-dimethylpropanamide
CID 15002765
[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoyl]oxyazanium
CID 147689393
[1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]methanamine
CID 82071935
3-[1-(3,4-dichlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-iodophenyl)propanoic acid
CID 10370933
2-(3-methylphenyl)-3-[1-(4-methylphenyl)-5-[4-[methyl(propan-2-yl)amino]phenyl]pyrazol-3-yl]propanoic acid
CID 22171016
2-(3-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 82095274
ethyl 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoate
CID 11222871
2-(3-methoxyphenyl)-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 82095275
2-(3-methylphenyl)-3-[5-(4-phenylmethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanoic acid
CID 22171107
(E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoic acid
CID 22171026

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-propan-2-yloxyphenyl)propanoic acid?
The IUPAC name of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-propan-2-yloxyphenyl)propanoic acid (CID 10368331) is 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-propan-2-yloxyphenyl)propanoic acid?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-propan-2-yloxyphenyl)propanoic acid is COc1ccc(-n2nc(CC(C(=O)O)c3cccc(OC(C)C)c3)cc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-propan-2-yloxyphenyl)propanoic acid?
The InChIKey is GIZJSBBZOWKICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O4/c1-18(2)35-25-6-4-5-20(15-25)26(28(32)33)16-22-17-27(19-7-9-21(29)10-8-19)31(30-22)23-11-13-24(34-3)14-12-23/h4-15,17-18,26H,16H2,1-3H3,(H,32,33).
What are the key properties of 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-propan-2-yloxyphenyl)propanoic acid?
3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 490.99 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 10368331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).