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

C14H17N3O4 — CID 116630563

IUPAC5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOc1ccc(NCc2c(C(=O)O)cnn2C)c(OC)c1
InChIInChI=1S/C14H17N3O4/c1-17-12(10(7-16-17)14(18)19)8-15-11-5-4-9(20-2)6-13(11)21-3/h4-7,15H,8H2,1-3H3,(H,18,19)
InChIKeyHLJPQPVZQPMRHM-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.75
Rot. Bonds6

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

5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116630563) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116630563
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOc1ccc(NCc2c(C(=O)O)cnn2C)c(OC)c1
InChIInChI=1S/C14H17N3O4/c1-17-12(10(7-16-17)14(18)19)8-15-11-5-4-9(20-2)6-13(11)21-3/h4-7,15H,8H2,1-3H3,(H,18,19)
InChIKeyHLJPQPVZQPMRHM-UHFFFAOYSA-N
XLogP1.75
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-cyano-2-methoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631557
5-[(4-chloro-2-methoxy-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630567
5-[(2,4-difluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630662
4-[(2,5-dimethoxyphenyl)methylamino]-1-methylpyrazole-5-carboxylic acid
CID 19624729
5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630697
5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630591
5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107635370
5-(2,4-dimethoxyphenyl)-1-methylpyrazole-4-carboxylic acid
CID 82302598
5-[(5-chloro-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630778
5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891434
5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631450
5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631673

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid (CID 116630563) is 5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid is COc1ccc(NCc2c(C(=O)O)cnn2C)c(OC)c1.
What is the InChIKey of 5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is HLJPQPVZQPMRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-17-12(10(7-16-17)14(18)19)8-15-11-5-4-9(20-2)6-13(11)21-3/h4-7,15H,8H2,1-3H3,(H,18,19).
What are the key properties of 5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116630563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).