ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate

C23H23N3O4 — CID 135401816

IUPACethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
SMILESCCOC(=O)C(/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O)=C(O)c1ccccc1
InChIInChI=1S/C23H23N3O4/c1-4-30-23(29)19(21(27)17-11-7-5-8-12-17)15-24-20-16(2)25(3)26(22(20)28)18-13-9-6-10-14-18/h5-15,27H,4H2,1-3H3/b21-19?,24-15+
InChIKeyYWARQKQWMMTPMB-CKKLADOJSA-N
MW405.45 g/mol
LogP3.72
Rot. Bonds6

About ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate

ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate (PubChem CID 135401816) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
PubChem CID135401816
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Nameethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
SMILESCCOC(=O)C(/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O)=C(O)c1ccccc1
InChIInChI=1S/C23H23N3O4/c1-4-30-23(29)19(21(27)17-11-7-5-8-12-17)15-24-20-16(2)25(3)26(22(20)28)18-13-9-6-10-14-18/h5-15,27H,4H2,1-3H3/b21-19?,24-15+
InChIKeyYWARQKQWMMTPMB-CKKLADOJSA-N
XLogP3.72
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate
CID 173301487
1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one
CID 690763
4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4095173
4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1286562
2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-diphenylguanidine
CID 2140220
2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-methylbutanoic acid
CID 135417313
[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-ethoxyphenyl] pyridine-4-carboxylate
CID 154585357
ethyl (Z)-2-[[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135529798
4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 768004
1,5-dimethyl-2-phenyl-4-[(5-triethylgermyl-2H-triazol-4-yl)methylideneamino]pyrazol-3-one
CID 137272818
ethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate
CID 136776858

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate?
The IUPAC name of ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate (CID 135401816) is ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate?
The canonical SMILES for ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate is CCOC(=O)C(/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O)=C(O)c1ccccc1.
What is the InChIKey of ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate?
The InChIKey is YWARQKQWMMTPMB-CKKLADOJSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-4-30-23(29)19(21(27)17-11-7-5-8-12-17)15-24-20-16(2)25(3)26(22(20)28)18-13-9-6-10-14-18/h5-15,27H,4H2,1-3H3/b21-19?,24-15+.
What are the key properties of ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate?
ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate has a molecular weight of 405.45 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate is sourced from PubChem (CID 135401816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).