ethyl (E)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate

C19H23N3O4 — CID 19276327

IUPACethyl (E)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1ccn(COc2cc(C)cc(C)c2)n1
InChIInChI=1S/C19H23N3O4/c1-5-25-18(23)11-15(4)20-19(24)17-6-7-22(21-17)12-26-16-9-13(2)8-14(3)10-16/h6-11H,5,12H2,1-4H3,(H,20,24)/b15-11+
InChIKeyFBURXKQIFNXIPQ-RVDMUPIBSA-N
MW357.41 g/mol
LogP2.73
Rot. Bonds7

About ethyl (E)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate

ethyl (E)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate (PubChem CID 19276327) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl (E)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
PubChem CID19276327
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Nameethyl (E)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1ccn(COc2cc(C)cc(C)c2)n1
InChIInChI=1S/C19H23N3O4/c1-5-25-18(23)11-15(4)20-19(24)17-6-7-22(21-17)12-26-16-9-13(2)8-14(3)10-16/h6-11H,5,12H2,1-4H3,(H,20,24)/b15-11+
InChIKeyFBURXKQIFNXIPQ-RVDMUPIBSA-N
XLogP2.73
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.73
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-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
CID 19272468
ethyl (E)-3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
CID 19276032
ethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
CID 19272653
N-[2-(diethylamino)ethyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276378
1-[(3,5-dimethylphenoxy)methyl]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19276180
1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate
CID 7017316
1-[(3,5-dimethylphenoxy)methyl]-N-(2,6-dimethylphenyl)pyrazole-3-carboxamide
CID 19276149
ethyl 2-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19276189
2-O-ethyl 4-O-methyl 5-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19276159
1-[(3,5-dimethylphenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278822
1-[(3,5-dimethylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278825
1-[(3,5-dimethylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19276281

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate (CID 19276327) is ethyl (E)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)c1ccn(COc2cc(C)cc(C)c2)n1.
What is the InChIKey of ethyl (E)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate?
The InChIKey is FBURXKQIFNXIPQ-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-5-25-18(23)11-15(4)20-19(24)17-6-7-22(21-17)12-26-16-9-13(2)8-14(3)10-16/h6-11H,5,12H2,1-4H3,(H,20,24)/b15-11+.
What are the key properties of ethyl (E)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate?
ethyl (E)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate has a molecular weight of 357.41 g/mol, XLogP of 2.73, 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-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 19276327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).