3-[4-chloro-3-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]-2-methylprop-2-enoic acid

C16H17ClN2O3 — CID 68712146

IUPAC3-[4-chloro-3-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccc(Cl)c(Oc2c(C)c(C)nn2C)c1)C(=O)O
InChIInChI=1S/C16H17ClN2O3/c1-9(16(20)21)7-12-5-6-13(17)14(8-12)22-15-10(2)11(3)18-19(15)4/h5-8H,1-4H3,(H,20,21)
InChIKeyWSEUNWBKYYYAFT-UHFFFAOYSA-N
MW320.78 g/mol
LogP3.97
Rot. Bonds4

About 3-[4-chloro-3-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]-2-methylprop-2-enoic acid

3-[4-chloro-3-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]-2-methylprop-2-enoic acid (PubChem CID 68712146) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is 3-[4-chloro-3-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-chloro-3-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]-2-methylprop-2-enoic acid
PubChem CID68712146
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Name3-[4-chloro-3-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccc(Cl)c(Oc2c(C)c(C)nn2C)c1)C(=O)O
InChIInChI=1S/C16H17ClN2O3/c1-9(16(20)21)7-12-5-6-13(17)14(8-12)22-15-10(2)11(3)18-19(15)4/h5-8H,1-4H3,(H,20,21)
InChIKeyWSEUNWBKYYYAFT-UHFFFAOYSA-N
XLogP3.97
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 53.97
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

3-[5-(5-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 77015157
2-[4-chloro-3-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]-N'-hydroxyethanimidamide
CID 87545103
(Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid
CID 83229880
2-[3-chloro-4-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]benzoic acid
CID 68712683
(2S)-2-[2-chloro-4-methyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
CID 68713000
(2S)-2-[4-chloro-2-(hydroxymethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
CID 68709337
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
CID 83661379
(2S)-2-[2-chloro-4-[(E)-methoxyiminomethyl]-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
CID 87545655
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
CID 67273079
5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61000631
5-(2-chloro-5-fluorophenoxy)-1,3-dimethylpyrazol-4-amine
CID 114264208

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[4-chloro-3-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]-2-methylprop-2-enoic acid (CID 68712146) is 3-[4-chloro-3-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[4-chloro-3-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[4-chloro-3-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]-2-methylprop-2-enoic acid is CC(=Cc1ccc(Cl)c(Oc2c(C)c(C)nn2C)c1)C(=O)O.
What is the InChIKey of 3-[4-chloro-3-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]-2-methylprop-2-enoic acid?
The InChIKey is WSEUNWBKYYYAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3/c1-9(16(20)21)7-12-5-6-13(17)14(8-12)22-15-10(2)11(3)18-19(15)4/h5-8H,1-4H3,(H,20,21).
What are the key properties of 3-[4-chloro-3-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]-2-methylprop-2-enoic acid?
3-[4-chloro-3-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]-2-methylprop-2-enoic acid has a molecular weight of 320.78 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 68712146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).