(Z)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)prop-2-enoic acid

C26H20Cl2N2O3 — CID 22170984

IUPAC(Z)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)prop-2-enoic acid
SMILESCOc1ccc(-n2nc(/C=C(\C(=O)O)c3ccc(C)cc3)cc2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C26H20Cl2N2O3/c1-16-3-5-17(6-4-16)22(26(31)32)14-19-15-25(18-7-12-23(27)24(28)13-18)30(29-19)20-8-10-21(33-2)11-9-20/h3-15H,1-2H3,(H,31,32)/b22-14-
InChIKeyBXTHAGGDWOVEFQ-HMAPJEAMSA-N
MW479.36 g/mol
LogP6.79
Rot. Bonds6

About (Z)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)prop-2-enoic acid

(Z)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)prop-2-enoic acid (PubChem CID 22170984) has the molecular formula C26H20Cl2N2O3 and a molecular weight of 479.36 g/mol. Its IUPAC name is (Z)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)prop-2-enoic acid
PubChem CID22170984
Molecular FormulaC26H20Cl2N2O3
Molecular Weight479.36 g/mol
Exact Mass478.09
IUPAC Name(Z)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)prop-2-enoic acid
SMILESCOc1ccc(-n2nc(/C=C(\C(=O)O)c3ccc(C)cc3)cc2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C26H20Cl2N2O3/c1-16-3-5-17(6-4-16)22(26(31)32)14-19-15-25(18-7-12-23(27)24(28)13-18)30(29-19)20-8-10-21(33-2)11-9-20/h3-15H,1-2H3,(H,31,32)/b22-14-
InChIKeyBXTHAGGDWOVEFQ-HMAPJEAMSA-N
XLogP6.79
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.36
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)prop-2-enoic acid (CID 22170984) is (Z)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)prop-2-enoic acid is COc1ccc(-n2nc(/C=C(\C(=O)O)c3ccc(C)cc3)cc2-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (Z)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)prop-2-enoic acid?
The InChIKey is BXTHAGGDWOVEFQ-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H20Cl2N2O3/c1-16-3-5-17(6-4-16)22(26(31)32)14-19-15-25(18-7-12-23(27)24(28)13-18)30(29-19)20-8-10-21(33-2)11-9-20/h3-15H,1-2H3,(H,31,32)/b22-14-.
What are the key properties of (Z)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)prop-2-enoic acid?
(Z)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)prop-2-enoic acid has a molecular weight of 479.36 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(4-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 22170984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).