methyl 5-[(E)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate

C20H18ClN3O4 — CID 24535186

IUPACmethyl 5-[(E)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(/C=C/C(=O)Nc2ccnn2Cc2ccc(Cl)cc2)oc1C
InChIInChI=1S/C20H18ClN3O4/c1-13-17(20(26)27-2)11-16(28-13)7-8-19(25)23-18-9-10-22-24(18)12-14-3-5-15(21)6-4-14/h3-11H,12H2,1-2H3,(H,23,25)/b8-7+
InChIKeyWZOIWOFYJCFERI-BQYQJAHWSA-N
MW399.83 g/mol
LogP3.92
Rot. Bonds6

About methyl 5-[(E)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate

methyl 5-[(E)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate (PubChem CID 24535186) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is methyl 5-[(E)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
PubChem CID24535186
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Namemethyl 5-[(E)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(/C=C/C(=O)Nc2ccnn2Cc2ccc(Cl)cc2)oc1C
InChIInChI=1S/C20H18ClN3O4/c1-13-17(20(26)27-2)11-16(28-13)7-8-19(25)23-18-9-10-22-24(18)12-14-3-5-15(21)6-4-14/h3-11H,12H2,1-2H3,(H,23,25)/b8-7+
InChIKeyWZOIWOFYJCFERI-BQYQJAHWSA-N
XLogP3.92
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[(E)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate with MolForge

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Related Compounds

methyl 5-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 24534717
N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-pyridin-3-ylprop-2-enamide
CID 76858064
(E)-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-yl)prop-2-enamide
CID 17482295
(E)-N-(2-benzylpyrazol-3-yl)-3-phenylprop-2-enamide
CID 7589756
(E)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 16564214
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 74854086
methyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 17414145
3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoic acid
CID 53405830
methyl 5-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 17398738
(E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 16567964
(E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 18267641
methyl 5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 9389658

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[(E)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate (CID 24535186) is methyl 5-[(E)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(E)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[(E)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(/C=C/C(=O)Nc2ccnn2Cc2ccc(Cl)cc2)oc1C.
What is the InChIKey of methyl 5-[(E)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
The InChIKey is WZOIWOFYJCFERI-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-13-17(20(26)27-2)11-16(28-13)7-8-19(25)23-18-9-10-22-24(18)12-14-3-5-15(21)6-4-14/h3-11H,12H2,1-2H3,(H,23,25)/b8-7+.
What are the key properties of methyl 5-[(E)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
methyl 5-[(E)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate has a molecular weight of 399.83 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 24535186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).