5-[(2-ethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid

C14H17N3O3 — CID 116630565

IUPAC5-[(2-ethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCOc1ccccc1NCc1c(C(=O)O)cnn1C
InChIInChI=1S/C14H17N3O3/c1-3-20-13-7-5-4-6-11(13)15-9-12-10(14(18)19)8-16-17(12)2/h4-8,15H,3,9H2,1-2H3,(H,18,19)
InChIKeyDHVGSJMUWFNQPR-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.13
Rot. Bonds6

About 5-[(2-ethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(2-ethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116630565) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-[(2-ethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-ethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116630565
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name5-[(2-ethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCOc1ccccc1NCc1c(C(=O)O)cnn1C
InChIInChI=1S/C14H17N3O3/c1-3-20-13-7-5-4-6-11(13)15-9-12-10(14(18)19)8-16-17(12)2/h4-8,15H,3,9H2,1-2H3,(H,18,19)
InChIKeyDHVGSJMUWFNQPR-UHFFFAOYSA-N
XLogP2.13
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630563
5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 103479174
ethyl 5-[(2-ethylanilino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630673
5-[(2,4-difluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630662
5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891443
5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630697
5-[(2,6-difluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630738
5-[(5-chloro-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630778
5-[(4-cyano-2-methoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631557
2-(2-ethoxyanilino)benzoic acid
CID 726510
4-[(2-ethoxybenzoyl)amino]-1-methylpyrazole-5-carboxylic acid
CID 19406266
5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630591

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(2-ethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid (CID 116630565) is 5-[(2-ethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-ethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-ethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid is CCOc1ccccc1NCc1c(C(=O)O)cnn1C.
What is the InChIKey of 5-[(2-ethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is DHVGSJMUWFNQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-20-13-7-5-4-6-11(13)15-9-12-10(14(18)19)8-16-17(12)2/h4-8,15H,3,9H2,1-2H3,(H,18,19).
What are the key properties of 5-[(2-ethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(2-ethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116630565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).