ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate

C15H19N3O2 — CID 116630695

IUPACethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNc1ccc(C)cc1
InChIInChI=1S/C15H19N3O2/c1-4-20-15(19)13-9-17-18(3)14(13)10-16-12-7-5-11(2)6-8-12/h5-9,16H,4,10H2,1-3H3
InChIKeyRIUAQINBOIYXHU-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.52
Rot. Bonds5

About ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate

ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate (PubChem CID 116630695) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate
PubChem CID116630695
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNc1ccc(C)cc1
InChIInChI=1S/C15H19N3O2/c1-4-20-15(19)13-9-17-18(3)14(13)10-16-12-7-5-11(2)6-8-12/h5-9,16H,4,10H2,1-3H3
InChIKeyRIUAQINBOIYXHU-UHFFFAOYSA-N
XLogP2.52
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[(3-fluoro-5-methylanilino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631343
ethyl 5-[(2-ethylanilino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630673
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate
CID 116632493
ethyl 5-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 102805260
ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630781
ethyl 5-[(2-bromo-5-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylate
CID 107635748
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 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate
CID 116631446
ethyl 1-methyl-5-[(2-propan-2-yloxyethylamino)methyl]pyrazole-4-carboxylate
CID 116631548
ethyl 5-[(dicyclopropylmethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630971

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate (CID 116630695) is ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CNc1ccc(C)cc1.
What is the InChIKey of ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate?
The InChIKey is RIUAQINBOIYXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-4-20-15(19)13-9-17-18(3)14(13)10-16-12-7-5-11(2)6-8-12/h5-9,16H,4,10H2,1-3H3.
What are the key properties of ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate has a molecular weight of 273.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[(4-methylanilino)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 116630695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).