1-[4-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid

C22H23N3O5 — CID 75383498

IUPAC1-[4-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
SMILESCOCCOc1cc(C)ccc1NC(=O)c1ccc(-n2ncc(C(=O)O)c2C)cc1
InChIInChI=1S/C22H23N3O5/c1-14-4-9-19(20(12-14)30-11-10-29-3)24-21(26)16-5-7-17(8-6-16)25-15(2)18(13-23-25)22(27)28/h4-9,12-13H,10-11H2,1-3H3,(H,24,26)(H,27,28)
InChIKeyXOJUAQXTIUMLMY-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.46
Rot. Bonds8

About 1-[4-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid

1-[4-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 75383498) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 1-[4-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
PubChem CID75383498
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name1-[4-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
SMILESCOCCOc1cc(C)ccc1NC(=O)c1ccc(-n2ncc(C(=O)O)c2C)cc1
InChIInChI=1S/C22H23N3O5/c1-14-4-9-19(20(12-14)30-11-10-29-3)24-21(26)16-5-7-17(8-6-16)25-15(2)18(13-23-25)22(27)28/h4-9,12-13H,10-11H2,1-3H3,(H,24,26)(H,27,28)
InChIKeyXOJUAQXTIUMLMY-UHFFFAOYSA-N
XLogP3.46
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methoxyethoxy)-4-methylphenyl]-1H-pyrazole-4-carboxamide
CID 60934173
5-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoyl]pyrazine-2-carboxylic acid
CID 120685047
5-methyl-1-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylic acid
CID 167787588
N-[2-(2-methoxyethoxy)-4-methylphenyl]-4-(trifluoromethoxy)benzamide
CID 55891215
1-[4-[[1-(2-methoxyethyl)cyclopentyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
CID 75445979
4-chloro-3-iodo-N-[2-(2-methoxyethoxy)-4-methylphenyl]benzamide
CID 55891092
N-[2-(2-methoxyethoxy)-4-methylphenyl]-3-methylbut-2-enamide
CID 113225723
4-fluoro-N-[2-[2-(2-methoxyethoxy)-4-methylanilino]-2-oxoethyl]benzamide
CID 55950031
ethyl 5-amino-1-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363406
1-(4-fluorophenyl)-N-[2-(2-methoxyethoxy)-4-methylphenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 47063298
N-[2-(2-methoxyethoxy)-4-methylphenyl]pyrrolidine-1-carboxamide
CID 47262655
N-(4-methyl-2-propoxyphenyl)-4-(2-oxopiperidin-1-yl)benzamide
CID 55901466

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid (CID 75383498) is 1-[4-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid is COCCOc1cc(C)ccc1NC(=O)c1ccc(-n2ncc(C(=O)O)c2C)cc1.
What is the InChIKey of 1-[4-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid?
The InChIKey is XOJUAQXTIUMLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-14-4-9-19(20(12-14)30-11-10-29-3)24-21(26)16-5-7-17(8-6-16)25-15(2)18(13-23-25)22(27)28/h4-9,12-13H,10-11H2,1-3H3,(H,24,26)(H,27,28).
What are the key properties of 1-[4-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid?
1-[4-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 409.44 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 75383498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).