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

C14H14BrN3O3 — CID 79959571

IUPACethyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C14H14BrN3O3/c1-2-21-14(20)10-7-16-18(8-10)9-13(19)17-12-5-3-11(15)4-6-12/h3-8H,2,9H2,1H3,(H,17,19)
InChIKeyPGGYPFBPECHSCK-UHFFFAOYSA-N
MW352.19 g/mol
LogP2.46
Rot. Bonds5

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

ethyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylate (PubChem CID 79959571) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is ethyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylate
PubChem CID79959571
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Nameethyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C14H14BrN3O3/c1-2-21-14(20)10-7-16-18(8-10)9-13(19)17-12-5-3-11(15)4-6-12/h3-8H,2,9H2,1H3,(H,17,19)
InChIKeyPGGYPFBPECHSCK-UHFFFAOYSA-N
XLogP2.46
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[2-(3-methylanilino)-2-oxoethyl]pyrazole-4-carboxylate
CID 81495449
ethyl 1-[2-(3-aminoanilino)-2-oxoethyl]pyrazole-4-carboxylate
CID 81494606
ethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate
CID 79970426
ethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 41376414
2-(4-aminopyrazol-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 43445275
ethyl 1-(4-acetamidophenyl)pyrazole-4-carboxylate
CID 155434676
2-(4-bromopyrazol-1-yl)-N-(4-phenylphenyl)acetamide
CID 19524588
1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502529
ethyl 4-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]benzoate
CID 4518279
ethyl 4-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 113000796
methyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate
CID 154827636
N-(4-bromo-3-methylphenyl)-2-(4-bromopyrazol-1-yl)acetamide
CID 47263148

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylate (CID 79959571) is ethyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(=O)Nc2ccc(Br)cc2)c1.
What is the InChIKey of ethyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylate?
The InChIKey is PGGYPFBPECHSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-2-21-14(20)10-7-16-18(8-10)9-13(19)17-12-5-3-11(15)4-6-12/h3-8H,2,9H2,1H3,(H,17,19).
What are the key properties of ethyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylate?
ethyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylate has a molecular weight of 352.19 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 79959571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).