[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

C19H19N3O4 — CID 2161565

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)NCc3ccco3)cc2)n1
InChIInChI=1S/C19H19N3O4/c1-13-10-14(2)22(21-13)16-7-5-15(6-8-16)19(24)26-12-18(23)20-11-17-4-3-9-25-17/h3-10H,11-12H2,1-2H3,(H,20,23)
InChIKeyHCEOVHZQQHDCBM-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.56
Rot. Bonds6

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 2161565) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID2161565
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)NCc3ccco3)cc2)n1
InChIInChI=1S/C19H19N3O4/c1-13-10-14(2)22(21-13)16-7-5-15(6-8-16)19(24)26-12-18(23)20-11-17-4-3-9-25-17/h3-10H,11-12H2,1-2H3,(H,20,23)
InChIKeyHCEOVHZQQHDCBM-UHFFFAOYSA-N
XLogP2.56
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 2161565) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)NCc3ccco3)cc2)n1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is HCEOVHZQQHDCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-13-10-14(2)22(21-13)16-7-5-15(6-8-16)19(24)26-12-18(23)20-11-17-4-3-9-25-17/h3-10H,11-12H2,1-2H3,(H,20,23).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 353.38 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 2161565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).