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

C26H22Cl2N2O3 — CID 11488979

IUPAC(2S)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
SMILESCOc1ccc(-n2nc(C[C@H](C(=O)O)c3cccc(C)c3)cc2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C26H22Cl2N2O3/c1-16-4-3-5-17(12-16)22(26(31)32)14-19-15-25(18-6-11-23(27)24(28)13-18)30(29-19)20-7-9-21(33-2)10-8-20/h3-13,15,22H,14H2,1-2H3,(H,31,32)/t22-/m0/s1
InChIKeyUZCIUKFEIOCAOC-QFIPXVFZSA-N
MW481.38 g/mol
LogP6.57
Rot. Bonds7

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

(2S)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid (PubChem CID 11488979) has the molecular formula C26H22Cl2N2O3 and a molecular weight of 481.38 g/mol. Its IUPAC name is (2S)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
PubChem CID11488979
Molecular FormulaC26H22Cl2N2O3
Molecular Weight481.38 g/mol
Exact Mass480.10
IUPAC Name(2S)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
SMILESCOc1ccc(-n2nc(C[C@H](C(=O)O)c3cccc(C)c3)cc2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C26H22Cl2N2O3/c1-16-4-3-5-17(12-16)22(26(31)32)14-19-15-25(18-6-11-23(27)24(28)13-18)30(29-19)20-7-9-21(33-2)10-8-20/h3-13,15,22H,14H2,1-2H3,(H,31,32)/t22-/m0/s1
InChIKeyUZCIUKFEIOCAOC-QFIPXVFZSA-N
XLogP6.57
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.38
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?
The IUPAC name of (2S)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid (CID 11488979) is (2S)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid.
What is the SMILES notation for (2S)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?
The canonical SMILES for (2S)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid is COc1ccc(-n2nc(C[C@H](C(=O)O)c3cccc(C)c3)cc2-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (2S)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?
The InChIKey is UZCIUKFEIOCAOC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H22Cl2N2O3/c1-16-4-3-5-17(12-16)22(26(31)32)14-19-15-25(18-6-11-23(27)24(28)13-18)30(29-19)20-7-9-21(33-2)10-8-20/h3-13,15,22H,14H2,1-2H3,(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid?
(2S)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid has a molecular weight of 481.38 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 11488979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).