methyl 3-[4-[[3-(furan-2-yl)phenyl]carbamoyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoate

C23H19N3O5 — CID 139443010

IUPACmethyl 3-[4-[[3-(furan-2-yl)phenyl]carbamoyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2N=C(C)C(C(=O)Nc3cccc(-c4ccco4)c3)C2=O)c1
InChIInChI=1S/C23H19N3O5/c1-14-20(21(27)24-17-8-3-6-15(12-17)19-10-5-11-31-19)22(28)26(25-14)18-9-4-7-16(13-18)23(29)30-2/h3-13,20H,1-2H3,(H,24,27)
InChIKeyRIIIHBHDKGQULN-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.71
Rot. Bonds5

About methyl 3-[4-[[3-(furan-2-yl)phenyl]carbamoyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoate

methyl 3-[4-[[3-(furan-2-yl)phenyl]carbamoyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoate (PubChem CID 139443010) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is methyl 3-[4-[[3-(furan-2-yl)phenyl]carbamoyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[3-(furan-2-yl)phenyl]carbamoyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoate
PubChem CID139443010
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Namemethyl 3-[4-[[3-(furan-2-yl)phenyl]carbamoyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2N=C(C)C(C(=O)Nc3cccc(-c4ccco4)c3)C2=O)c1
InChIInChI=1S/C23H19N3O5/c1-14-20(21(27)24-17-8-3-6-15(12-17)19-10-5-11-31-19)22(28)26(25-14)18-9-4-7-16(13-18)23(29)30-2/h3-13,20H,1-2H3,(H,24,27)
InChIKeyRIIIHBHDKGQULN-UHFFFAOYSA-N
XLogP3.71
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-(furan-2-yl)phenyl]carbamoyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoate?
The IUPAC name of methyl 3-[4-[[3-(furan-2-yl)phenyl]carbamoyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoate (CID 139443010) is methyl 3-[4-[[3-(furan-2-yl)phenyl]carbamoyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-[[3-(furan-2-yl)phenyl]carbamoyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-[[3-(furan-2-yl)phenyl]carbamoyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoate is COC(=O)c1cccc(N2N=C(C)C(C(=O)Nc3cccc(-c4ccco4)c3)C2=O)c1.
What is the InChIKey of methyl 3-[4-[[3-(furan-2-yl)phenyl]carbamoyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoate?
The InChIKey is RIIIHBHDKGQULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-14-20(21(27)24-17-8-3-6-15(12-17)19-10-5-11-31-19)22(28)26(25-14)18-9-4-7-16(13-18)23(29)30-2/h3-13,20H,1-2H3,(H,24,27).
What are the key properties of methyl 3-[4-[[3-(furan-2-yl)phenyl]carbamoyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoate?
methyl 3-[4-[[3-(furan-2-yl)phenyl]carbamoyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoate has a molecular weight of 417.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-(furan-2-yl)phenyl]carbamoyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoate is sourced from PubChem (CID 139443010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).