5-[(4-chloro-2-methoxy-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid

C14H16ClN3O3 — CID 116630567

IUPAC5-[(4-chloro-2-methoxy-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOc1cc(Cl)c(C)cc1NCc1c(C(=O)O)cnn1C
InChIInChI=1S/C14H16ClN3O3/c1-8-4-11(13(21-3)5-10(8)15)16-7-12-9(14(19)20)6-17-18(12)2/h4-6,16H,7H2,1-3H3,(H,19,20)
InChIKeyINHZQKLTVGFZOG-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.70
Rot. Bonds5

About 5-[(4-chloro-2-methoxy-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(4-chloro-2-methoxy-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116630567) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 5-[(4-chloro-2-methoxy-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chloro-2-methoxy-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116630567
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name5-[(4-chloro-2-methoxy-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOc1cc(Cl)c(C)cc1NCc1c(C(=O)O)cnn1C
InChIInChI=1S/C14H16ClN3O3/c1-8-4-11(13(21-3)5-10(8)15)16-7-12-9(14(19)20)6-17-18(12)2/h4-6,16H,7H2,1-3H3,(H,19,20)
InChIKeyINHZQKLTVGFZOG-UHFFFAOYSA-N
XLogP2.70
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.70
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-[(4-cyano-2-methoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631557
5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630697
5-[(5-chloro-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630778
3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid
CID 79628845
5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631673
4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxy-5-methylaniline
CID 115884099
5-[(2,4-difluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630662
4-(4-chloro-2-methoxy-5-methylanilino)-6-methylpyridine-3-carboxylic acid
CID 81227803
4-chloro-2-methoxy-5-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]aniline
CID 103000541
1-methyl-5-[(2,4,6-trifluoroanilino)methyl]pyrazole-4-carboxylic acid
CID 116631314
N-(4-chloro-2-methoxy-5-methylphenyl)-1,4-dimethylpyrazole-5-sulfonamide
CID 146124559

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-methoxy-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(4-chloro-2-methoxy-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid (CID 116630567) is 5-[(4-chloro-2-methoxy-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-chloro-2-methoxy-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-chloro-2-methoxy-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid is COc1cc(Cl)c(C)cc1NCc1c(C(=O)O)cnn1C.
What is the InChIKey of 5-[(4-chloro-2-methoxy-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is INHZQKLTVGFZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-8-4-11(13(21-3)5-10(8)15)16-7-12-9(14(19)20)6-17-18(12)2/h4-6,16H,7H2,1-3H3,(H,19,20).
What are the key properties of 5-[(4-chloro-2-methoxy-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(4-chloro-2-methoxy-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 309.75 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-methoxy-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116630567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).