ethyl 1-[2-(3-methylanilino)-2-oxoethyl]pyrazole-4-carboxylate

C15H17N3O3 — CID 81495449

IUPACethyl 1-[2-(3-methylanilino)-2-oxoethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(=O)Nc2cccc(C)c2)c1
InChIInChI=1S/C15H17N3O3/c1-3-21-15(20)12-8-16-18(9-12)10-14(19)17-13-6-4-5-11(2)7-13/h4-9H,3,10H2,1-2H3,(H,17,19)
InChIKeyXMCNEEIPPIZYEU-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.01
Rot. Bonds5

About ethyl 1-[2-(3-methylanilino)-2-oxoethyl]pyrazole-4-carboxylate

ethyl 1-[2-(3-methylanilino)-2-oxoethyl]pyrazole-4-carboxylate (PubChem CID 81495449) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is ethyl 1-[2-(3-methylanilino)-2-oxoethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-methylanilino)-2-oxoethyl]pyrazole-4-carboxylate
PubChem CID81495449
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Nameethyl 1-[2-(3-methylanilino)-2-oxoethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(=O)Nc2cccc(C)c2)c1
InChIInChI=1S/C15H17N3O3/c1-3-21-15(20)12-8-16-18(9-12)10-14(19)17-13-6-4-5-11(2)7-13/h4-9H,3,10H2,1-2H3,(H,17,19)
InChIKeyXMCNEEIPPIZYEU-UHFFFAOYSA-N
XLogP2.01
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[2-(3-aminoanilino)-2-oxoethyl]pyrazole-4-carboxylate
CID 81494606
ethyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylate
CID 79959571
2-(4-bromopyrazol-1-yl)-N-(3-methylphenyl)acetamide
CID 60865505
ethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate
CID 79970426
1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 43565364
ethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate
CID 9039178
ethyl 3-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]benzoate
CID 7732178
2-[4-(1-aminoethyl)triazol-1-yl]-N-(3-methylphenyl)acetamide
CID 114419901
ethyl 1-[[4-[3-[(2-methoxyacetyl)amino]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 58127684
1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502590
methyl 4-amino-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-2-carboxylate
CID 61294227
ethyl 3-[[2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetyl]amino]benzoate
CID 20892436

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3-methylanilino)-2-oxoethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-(3-methylanilino)-2-oxoethyl]pyrazole-4-carboxylate (CID 81495449) is ethyl 1-[2-(3-methylanilino)-2-oxoethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-methylanilino)-2-oxoethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-methylanilino)-2-oxoethyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(=O)Nc2cccc(C)c2)c1.
What is the InChIKey of ethyl 1-[2-(3-methylanilino)-2-oxoethyl]pyrazole-4-carboxylate?
The InChIKey is XMCNEEIPPIZYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-3-21-15(20)12-8-16-18(9-12)10-14(19)17-13-6-4-5-11(2)7-13/h4-9H,3,10H2,1-2H3,(H,17,19).
What are the key properties of ethyl 1-[2-(3-methylanilino)-2-oxoethyl]pyrazole-4-carboxylate?
ethyl 1-[2-(3-methylanilino)-2-oxoethyl]pyrazole-4-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-methylanilino)-2-oxoethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 81495449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).