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

C26H22Cl2N2O3 — CID 59984388

IUPAC2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanoic acid
SMILESCOc1ccc(Cn2nc(CC(C(=O)O)c3cccc(Cl)c3)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H22Cl2N2O3/c1-33-23-11-5-17(6-12-23)16-30-25(18-7-9-20(27)10-8-18)15-22(29-30)14-24(26(31)32)19-3-2-4-21(28)13-19/h2-13,15,24H,14,16H2,1H3,(H,31,32)
InChIKeyXJVCTWBDDMBJCQ-UHFFFAOYSA-N
MW481.38 g/mol
LogP6.32
Rot. Bonds8

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

2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanoic acid (PubChem CID 59984388) has the molecular formula C26H22Cl2N2O3 and a molecular weight of 481.38 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanoic acid
PubChem CID59984388
Molecular FormulaC26H22Cl2N2O3
Molecular Weight481.38 g/mol
Exact Mass480.10
IUPAC Name2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanoic acid
SMILESCOc1ccc(Cn2nc(CC(C(=O)O)c3cccc(Cl)c3)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H22Cl2N2O3/c1-33-23-11-5-17(6-12-23)16-30-25(18-7-9-20(27)10-8-18)15-22(29-30)14-24(26(31)32)19-3-2-4-21(28)13-19/h2-13,15,24H,14,16H2,1H3,(H,31,32)
InChIKeyXJVCTWBDDMBJCQ-UHFFFAOYSA-N
XLogP6.32
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.38
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-propan-2-yloxyphenyl)propanoic acid
CID 10368331
3-[1-[(3,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
CID 59984404
(2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid
CID 58630668
3-[5-(3,4-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-[2-(trifluoromethyl)phenyl]propanoic acid
CID 59984400
5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazole-3-carbohydrazide
CID 91871518
1-[(4-chlorophenyl)methyl]-5-(4-methoxyphenyl)pyrazole-3-carbohydrazide
CID 91871470
2-(3-chlorophenyl)-3-(4-methoxyphenyl)propanamide
CID 155375375
2-(3-chlorophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid
CID 79431093
(2S)-2-(4-chlorophenyl)-3-(3-methoxyphenyl)propanoic acid
CID 42051145
2-(3-chlorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
CID 79440259
2-(3-chlorophenyl)-3-(3-methoxyphenoxy)propanoic acid
CID 117243423
3-(4-chlorophenoxy)-2-(3-methoxyphenyl)propanoic acid
CID 117243488

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanoic acid?
The IUPAC name of 2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanoic acid (CID 59984388) is 2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanoic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanoic acid?
The canonical SMILES for 2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanoic acid is COc1ccc(Cn2nc(CC(C(=O)O)c3cccc(Cl)c3)cc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanoic acid?
The InChIKey is XJVCTWBDDMBJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O3/c1-33-23-11-5-17(6-12-23)16-30-25(18-7-9-20(27)10-8-18)15-22(29-30)14-24(26(31)32)19-3-2-4-21(28)13-19/h2-13,15,24H,14,16H2,1H3,(H,31,32).
What are the key properties of 2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanoic acid?
2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanoic acid has a molecular weight of 481.38 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 59984388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).