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

C14H17N3O2 — CID 116630697

IUPAC5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1ccc(C)c(NCc2c(C(=O)O)cnn2C)c1
InChIInChI=1S/C14H17N3O2/c1-9-4-5-10(2)12(6-9)15-8-13-11(14(18)19)7-16-17(13)3/h4-7,15H,8H2,1-3H3,(H,18,19)
InChIKeyLVBBLGXZDDRRDY-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.35
Rot. Bonds4

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

5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116630697) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116630697
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1ccc(C)c(NCc2c(C(=O)O)cnn2C)c1
InChIInChI=1S/C14H17N3O2/c1-9-4-5-10(2)12(6-9)15-8-13-11(14(18)19)7-16-17(13)3/h4-7,15H,8H2,1-3H3,(H,18,19)
InChIKeyLVBBLGXZDDRRDY-UHFFFAOYSA-N
XLogP2.35
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631673
5-[(3-fluoro-4-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630672
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-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107635370
5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630591
5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630563
5-[(4-chloro-2-methoxy-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630567
5-[(2-ethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630565
5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 103479174
5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631450
5-[(2,6-difluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630738

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid (CID 116630697) is 5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid is Cc1ccc(C)c(NCc2c(C(=O)O)cnn2C)c1.
What is the InChIKey of 5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is LVBBLGXZDDRRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9-4-5-10(2)12(6-9)15-8-13-11(14(18)19)7-16-17(13)3/h4-7,15H,8H2,1-3H3,(H,18,19).
What are the key properties of 5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116630697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).