5-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid

C15H19N3O3 — CID 107736645

IUPAC5-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCN(Cc1c(C(=O)O)cnn1C)c1cc(O)ccc1C
InChIInChI=1S/C15H19N3O3/c1-4-18(13-7-11(19)6-5-10(13)2)9-14-12(15(20)21)8-16-17(14)3/h5-8,19H,4,9H2,1-3H3,(H,20,21)
InChIKeyJCBYRZWXPZBUKY-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.16
Rot. Bonds5

About 5-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 107736645) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 5-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID107736645
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name5-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCCN(Cc1c(C(=O)O)cnn1C)c1cc(O)ccc1C
InChIInChI=1S/C15H19N3O3/c1-4-18(13-7-11(19)6-5-10(13)2)9-14-12(15(20)21)8-16-17(14)3/h5-8,19H,4,9H2,1-3H3,(H,20,21)
InChIKeyJCBYRZWXPZBUKY-UHFFFAOYSA-N
XLogP2.16
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]benzoic acid
CID 107736656
3-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]furan-2-carboxylic acid
CID 107736634
5-[[cyclopropyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631752
5-[[butyl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631717
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
1-methyl-5-[[methyl(pentan-3-yl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631806
(E)-4-(N-ethyl-5-hydroxy-2-methylanilino)but-2-enoic acid
CID 107736669
5-[[ethyl(2-methoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631920
(N-ethyl-5-hydroxy-2-methylanilino)methyl-trifluoroboranuide
CID 107737617
1-methyl-5-[[methyl(4-methylpentan-2-yl)amino]methyl]pyrazole-4-carboxylic acid
CID 116631987
3-[ethyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]-4-methylphenol
CID 126824354
5-[(2,5-dimethylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630697

Frequently Asked Questions

What is the IUPAC name of 5-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid (CID 107736645) is 5-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid is CCN(Cc1c(C(=O)O)cnn1C)c1cc(O)ccc1C.
What is the InChIKey of 5-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is JCBYRZWXPZBUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-4-18(13-7-11(19)6-5-10(13)2)9-14-12(15(20)21)8-16-17(14)3/h5-8,19H,4,9H2,1-3H3,(H,20,21).
What are the key properties of 5-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 289.34 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(N-ethyl-5-hydroxy-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 107736645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).