ethyl 5-[(3-fluoro-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylate

C15H18FN3O2 — CID 116631343

IUPACethyl 5-[(3-fluoro-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNc1cc(C)cc(F)c1
InChIInChI=1S/C15H18FN3O2/c1-4-21-15(20)13-8-18-19(3)14(13)9-17-12-6-10(2)5-11(16)7-12/h5-8,17H,4,9H2,1-3H3
InChIKeyIHSFAUYIJHTQNP-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.66
Rot. Bonds5

About ethyl 5-[(3-fluoro-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylate

ethyl 5-[(3-fluoro-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylate (PubChem CID 116631343) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is ethyl 5-[(3-fluoro-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-fluoro-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylate
PubChem CID116631343
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Nameethyl 5-[(3-fluoro-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNc1cc(C)cc(F)c1
InChIInChI=1S/C15H18FN3O2/c1-4-21-15(20)13-8-18-19(3)14(13)9-17-12-6-10(2)5-11(16)7-12/h5-8,17H,4,9H2,1-3H3
InChIKeyIHSFAUYIJHTQNP-UHFFFAOYSA-N
XLogP2.66
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate
CID 116630695
ethyl 5-[(2-bromo-5-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylate
CID 107635748
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 5-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 102805260
ethyl 5-[(2-ethylanilino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630673
ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630781
ethyl 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1-methylpyrazole-4-carboxylate
CID 106256100
ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate
CID 116631446
ethyl 1-methyl-5-[[(2-methylcyclopropyl)amino]methyl]pyrazole-4-carboxylate
CID 116631108
ethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630783
ethyl 5-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631475
ethyl 1-methyl-5-[(2-propan-2-yloxyethylamino)methyl]pyrazole-4-carboxylate
CID 116631548

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-fluoro-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(3-fluoro-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylate (CID 116631343) is ethyl 5-[(3-fluoro-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(3-fluoro-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(3-fluoro-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CNc1cc(C)cc(F)c1.
What is the InChIKey of ethyl 5-[(3-fluoro-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is IHSFAUYIJHTQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-4-21-15(20)13-8-18-19(3)14(13)9-17-12-6-10(2)5-11(16)7-12/h5-8,17H,4,9H2,1-3H3.
What are the key properties of ethyl 5-[(3-fluoro-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(3-fluoro-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 291.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-fluoro-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 116631343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).