5-[(3-fluoro-4-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid

C13H14FN3O2 — CID 116630672

IUPAC5-[(3-fluoro-4-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1ccc(NCc2c(C(=O)O)cnn2C)cc1F
InChIInChI=1S/C13H14FN3O2/c1-8-3-4-9(5-11(8)14)15-7-12-10(13(18)19)6-16-17(12)2/h3-6,15H,7H2,1-2H3,(H,18,19)
InChIKeyOOXZDRLTXMILHX-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.18
Rot. Bonds4

About 5-[(3-fluoro-4-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(3-fluoro-4-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116630672) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 5-[(3-fluoro-4-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-fluoro-4-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116630672
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name5-[(3-fluoro-4-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1ccc(NCc2c(C(=O)O)cnn2C)cc1F
InChIInChI=1S/C13H14FN3O2/c1-8-3-4-9(5-11(8)14)15-7-12-10(13(18)19)6-16-17(12)2/h3-6,15H,7H2,1-2H3,(H,18,19)
InChIKeyOOXZDRLTXMILHX-UHFFFAOYSA-N
XLogP2.18
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(3-fluoro-4-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630697
1-methyl-5-[(2,4,6-trifluoroanilino)methyl]pyrazole-4-carboxylic acid
CID 116631314
5-[(2,6-difluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630738
5-[(2,4-difluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630662
5-[(5-chloro-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630778
5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631673
5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630591
5-[(3-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630638
5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid
CID 79578811
5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107635370
5-[(2-bromo-6-chloro-4-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107611541
ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate
CID 116630695

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoro-4-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(3-fluoro-4-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid (CID 116630672) is 5-[(3-fluoro-4-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-fluoro-4-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-fluoro-4-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid is Cc1ccc(NCc2c(C(=O)O)cnn2C)cc1F.
What is the InChIKey of 5-[(3-fluoro-4-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is OOXZDRLTXMILHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-8-3-4-9(5-11(8)14)15-7-12-10(13(18)19)6-16-17(12)2/h3-6,15H,7H2,1-2H3,(H,18,19).
What are the key properties of 5-[(3-fluoro-4-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(3-fluoro-4-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 263.27 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoro-4-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116630672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).