ethyl (E)-3-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate

C17H18BrN3O4 — CID 19272468

IUPACethyl (E)-3-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1ccn(COc2ccc(Br)cc2)n1
InChIInChI=1S/C17H18BrN3O4/c1-3-24-16(22)10-12(2)19-17(23)15-8-9-21(20-15)11-25-14-6-4-13(18)5-7-14/h4-10H,3,11H2,1-2H3,(H,19,23)/b12-10+
InChIKeyFNOOHAOZJUZMEO-ZRDIBKRKSA-N
MW408.25 g/mol
LogP2.88
Rot. Bonds7

About ethyl (E)-3-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate

ethyl (E)-3-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate (PubChem CID 19272468) has the molecular formula C17H18BrN3O4 and a molecular weight of 408.25 g/mol. Its IUPAC name is ethyl (E)-3-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
PubChem CID19272468
Molecular FormulaC17H18BrN3O4
Molecular Weight408.25 g/mol
Exact Mass407.05
IUPAC Nameethyl (E)-3-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1ccn(COc2ccc(Br)cc2)n1
InChIInChI=1S/C17H18BrN3O4/c1-3-24-16(22)10-12(2)19-17(23)15-8-9-21(20-15)11-25-14-6-4-13(18)5-7-14/h4-10H,3,11H2,1-2H3,(H,19,23)/b12-10+
InChIKeyFNOOHAOZJUZMEO-ZRDIBKRKSA-N
XLogP2.88
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
CID 19276032
ethyl (E)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
CID 19276327
1-[(4-bromophenoxy)methyl]-N-ethylpyrazole-3-carboxamide
CID 19272514
ethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
CID 19272653
1-[(4-bromophenoxy)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19272527
1-[(4-bromophenoxy)methyl]-N-(4-methylcyclohexyl)pyrazole-3-carboxamide
CID 4774912
dimethyl 5-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19272302
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 35527935
1-[(4-bromophenoxy)methyl]-N-[3-(4-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
CID 19328139
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-[(4-bromophenoxy)methyl]pyrazole-3-carboxamide
CID 19296548
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276356
ethyl (E)-3-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]but-2-enoate
CID 19262876

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate (CID 19272468) is ethyl (E)-3-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)c1ccn(COc2ccc(Br)cc2)n1.
What is the InChIKey of ethyl (E)-3-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate?
The InChIKey is FNOOHAOZJUZMEO-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H18BrN3O4/c1-3-24-16(22)10-12(2)19-17(23)15-8-9-21(20-15)11-25-14-6-4-13(18)5-7-14/h4-10H,3,11H2,1-2H3,(H,19,23)/b12-10+.
What are the key properties of ethyl (E)-3-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate?
ethyl (E)-3-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate has a molecular weight of 408.25 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 19272468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).