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

C25H17Cl3N2O3 — CID 22171108

IUPAC(E)-2-(3-chlorophenyl)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]prop-2-enoic acid
SMILESCOc1ccc(-n2nc(/C=C(/C(=O)O)c3cccc(Cl)c3)cc2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C25H17Cl3N2O3/c1-33-20-8-6-19(7-9-20)30-24(16-5-10-22(27)23(28)12-16)14-18(29-30)13-21(25(31)32)15-3-2-4-17(26)11-15/h2-14H,1H3,(H,31,32)/b21-13+
InChIKeyYQCBMSKNPIORAW-FYJGNVAPSA-N
MW499.78 g/mol
LogP7.13
Rot. Bonds6

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

(E)-2-(3-chlorophenyl)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]prop-2-enoic acid (PubChem CID 22171108) has the molecular formula C25H17Cl3N2O3 and a molecular weight of 499.78 g/mol. Its IUPAC name is (E)-2-(3-chlorophenyl)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(3-chlorophenyl)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]prop-2-enoic acid
PubChem CID22171108
Molecular FormulaC25H17Cl3N2O3
Molecular Weight499.78 g/mol
Exact Mass498.03
IUPAC Name(E)-2-(3-chlorophenyl)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]prop-2-enoic acid
SMILESCOc1ccc(-n2nc(/C=C(/C(=O)O)c3cccc(Cl)c3)cc2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C25H17Cl3N2O3/c1-33-20-8-6-19(7-9-20)30-24(16-5-10-22(27)23(28)12-16)14-18(29-30)13-21(25(31)32)15-3-2-4-17(26)11-15/h2-14H,1H3,(H,31,32)/b21-13+
InChIKeyYQCBMSKNPIORAW-FYJGNVAPSA-N
XLogP7.13
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.78
LogP ≤ 57.13
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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Related Compounds

(Z)-3-[5-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylpyrazol-3-yl]-2-(3-chlorophenyl)prop-2-enoic acid
CID 10255211
5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazole-3-carbaldehyde
CID 54077138
methyl 1-(3-chlorophenyl)-5-(3,4-dichlorophenyl)pyrazole-3-carboxylate
CID 1477228
(E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoic acid
CID 22171026
3-chloro-N-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]benzamide
CID 46088099
5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazole
CID 22171007
methyl (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoate
CID 68876040
[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoyl]oxyazanium
CID 147689393
5-(4-methoxyphenyl)-1-phenyl-3-[(E)-2-phenylethenyl]pyrazole
CID 11057297
ethyl 3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-fluoro-2-(3-methylphenyl)propanoate
CID 69200219
2-[4-[3-methoxy-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]acetic acid
CID 58806820
N'-(2-chlorobenzoyl)-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carbohydrazide
CID 55765038

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-chlorophenyl)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-(3-chlorophenyl)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]prop-2-enoic acid (CID 22171108) is (E)-2-(3-chlorophenyl)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-(3-chlorophenyl)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-(3-chlorophenyl)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]prop-2-enoic acid is COc1ccc(-n2nc(/C=C(/C(=O)O)c3cccc(Cl)c3)cc2-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (E)-2-(3-chlorophenyl)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]prop-2-enoic acid?
The InChIKey is YQCBMSKNPIORAW-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H17Cl3N2O3/c1-33-20-8-6-19(7-9-20)30-24(16-5-10-22(27)23(28)12-16)14-18(29-30)13-21(25(31)32)15-3-2-4-17(26)11-15/h2-14H,1H3,(H,31,32)/b21-13+.
What are the key properties of (E)-2-(3-chlorophenyl)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]prop-2-enoic acid?
(E)-2-(3-chlorophenyl)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]prop-2-enoic acid has a molecular weight of 499.78 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-chlorophenyl)-3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 22171108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).