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

C14H16N4O3 — CID 81494606

IUPACethyl 1-[2-(3-aminoanilino)-2-oxoethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(=O)Nc2cccc(N)c2)c1
InChIInChI=1S/C14H16N4O3/c1-2-21-14(20)10-7-16-18(8-10)9-13(19)17-12-5-3-4-11(15)6-12/h3-8H,2,9,15H2,1H3,(H,17,19)
InChIKeyZKHWEHGYHJLWNO-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.28
Rot. Bonds5

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

ethyl 1-[2-(3-aminoanilino)-2-oxoethyl]pyrazole-4-carboxylate (PubChem CID 81494606) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is ethyl 1-[2-(3-aminoanilino)-2-oxoethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-aminoanilino)-2-oxoethyl]pyrazole-4-carboxylate
PubChem CID81494606
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Nameethyl 1-[2-(3-aminoanilino)-2-oxoethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(=O)Nc2cccc(N)c2)c1
InChIInChI=1S/C14H16N4O3/c1-2-21-14(20)10-7-16-18(8-10)9-13(19)17-12-5-3-4-11(15)6-12/h3-8H,2,9,15H2,1H3,(H,17,19)
InChIKeyZKHWEHGYHJLWNO-UHFFFAOYSA-N
XLogP1.28
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[2-(3-methylanilino)-2-oxoethyl]pyrazole-4-carboxylate
CID 81495449
ethyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylate
CID 79959571
ethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate
CID 79970426
ethyl 1-[2-(3-aminophenoxy)ethyl]pyrazole-4-carboxylate
CID 81499102
ethyl 1-[[4-[3-[(2-methoxyacetyl)amino]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 58127684
1-(3-aminophenyl)-3-(1-ethylpyrazol-4-yl)urea
CID 43543950
N-(3-aminophenyl)-2-(5-methyl-2-oxopyrimidin-1-yl)acetamide
CID 63206473
1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 43565364
1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502590
ethyl 3-[[2-(5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-2-yl)acetyl]amino]benzoate
CID 20892436
2-(4-bromopyrazol-1-yl)-N-(3-methylphenyl)acetamide
CID 60865505
2-(4-aminopyrazol-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 43445275

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3-aminoanilino)-2-oxoethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-(3-aminoanilino)-2-oxoethyl]pyrazole-4-carboxylate (CID 81494606) is ethyl 1-[2-(3-aminoanilino)-2-oxoethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-aminoanilino)-2-oxoethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-aminoanilino)-2-oxoethyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(=O)Nc2cccc(N)c2)c1.
What is the InChIKey of ethyl 1-[2-(3-aminoanilino)-2-oxoethyl]pyrazole-4-carboxylate?
The InChIKey is ZKHWEHGYHJLWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-2-21-14(20)10-7-16-18(8-10)9-13(19)17-12-5-3-4-11(15)6-12/h3-8H,2,9,15H2,1H3,(H,17,19).
What are the key properties of ethyl 1-[2-(3-aminoanilino)-2-oxoethyl]pyrazole-4-carboxylate?
ethyl 1-[2-(3-aminoanilino)-2-oxoethyl]pyrazole-4-carboxylate has a molecular weight of 288.31 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-aminoanilino)-2-oxoethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 81494606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).