3-[1-(3,4-dichlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-iodophenyl)propanoic acid

C25H19Cl2IN2O2 — CID 10370933

IUPAC3-[1-(3,4-dichlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-iodophenyl)propanoic acid
SMILESCc1ccc(-c2cc(CC(C(=O)O)c3cccc(I)c3)nn2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C25H19Cl2IN2O2/c1-15-5-7-16(8-6-15)24-13-19(29-30(24)20-9-10-22(26)23(27)14-20)12-21(25(31)32)17-3-2-4-18(28)11-17/h2-11,13-14,21H,12H2,1H3,(H,31,32)
InChIKeyDJCASDRCLSPJKE-UHFFFAOYSA-N
MW577.25 g/mol
LogP7.17
Rot. Bonds6

About 3-[1-(3,4-dichlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-iodophenyl)propanoic acid

3-[1-(3,4-dichlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-iodophenyl)propanoic acid (PubChem CID 10370933) has the molecular formula C25H19Cl2IN2O2 and a molecular weight of 577.25 g/mol. Its IUPAC name is 3-[1-(3,4-dichlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-iodophenyl)propanoic acid.

Molecular Properties

Compound Name3-[1-(3,4-dichlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-iodophenyl)propanoic acid
PubChem CID10370933
Molecular FormulaC25H19Cl2IN2O2
Molecular Weight577.25 g/mol
Exact Mass575.99
IUPAC Name3-[1-(3,4-dichlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-iodophenyl)propanoic acid
SMILESCc1ccc(-c2cc(CC(C(=O)O)c3cccc(I)c3)nn2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C25H19Cl2IN2O2/c1-15-5-7-16(8-6-15)24-13-19(29-30(24)20-9-10-22(26)23(27)14-20)12-21(25(31)32)17-3-2-4-18(28)11-17/h2-11,13-14,21H,12H2,1H3,(H,31,32)
InChIKeyDJCASDRCLSPJKE-UHFFFAOYSA-N
XLogP7.17
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.25
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[3-chloro-4-(trifluoromethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3,5-dimethylphenyl)propanoic acid
CID 162579436
3-[1-[(3,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
CID 59984404
2-(3-methylphenyl)-3-[1-(4-methylphenyl)-5-[4-[methyl(propan-2-yl)amino]phenyl]pyrazol-3-yl]propanoic acid
CID 22171016
(2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid
CID 58630668
3-[5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
CID 11743963
3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-propan-2-yloxyphenyl)propanoic acid
CID 10368331
3-[1-(4-hydroxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanamide
CID 142851628
[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoyl]oxyazanium
CID 147689393
ethyl 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoate
CID 23568904
2-(3-methylphenyl)-3-[5-(4-phenylmethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanoic acid
CID 22171107
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
2-(3-methylphenyl)-3-[1-(4-methylphenyl)pyrazol-3-yl]propanoic acid
CID 142851704

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dichlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-iodophenyl)propanoic acid?
The IUPAC name of 3-[1-(3,4-dichlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-iodophenyl)propanoic acid (CID 10370933) is 3-[1-(3,4-dichlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-iodophenyl)propanoic acid.
What is the SMILES notation for 3-[1-(3,4-dichlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-iodophenyl)propanoic acid?
The canonical SMILES for 3-[1-(3,4-dichlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-iodophenyl)propanoic acid is Cc1ccc(-c2cc(CC(C(=O)O)c3cccc(I)c3)nn2-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 3-[1-(3,4-dichlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-iodophenyl)propanoic acid?
The InChIKey is DJCASDRCLSPJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2IN2O2/c1-15-5-7-16(8-6-15)24-13-19(29-30(24)20-9-10-22(26)23(27)14-20)12-21(25(31)32)17-3-2-4-18(28)11-17/h2-11,13-14,21H,12H2,1H3,(H,31,32).
What are the key properties of 3-[1-(3,4-dichlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-iodophenyl)propanoic acid?
3-[1-(3,4-dichlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-iodophenyl)propanoic acid has a molecular weight of 577.25 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dichlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-iodophenyl)propanoic acid is sourced from PubChem (CID 10370933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).