[2-(butylamino)-2-oxoethyl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate

C20H21N3O4 — CID 55491371

IUPAC[2-(butylamino)-2-oxoethyl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate
SMILESCCCCNC(=O)COC(=O)c1cc(-c2ccco2)nn1-c1ccccc1
InChIInChI=1S/C20H21N3O4/c1-2-3-11-21-19(24)14-27-20(25)17-13-16(18-10-7-12-26-18)22-23(17)15-8-5-4-6-9-15/h4-10,12-13H,2-3,11,14H2,1H3,(H,21,24)
InChIKeyMNJZYBHVVWXYBZ-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.21
Rot. Bonds8

About [2-(butylamino)-2-oxoethyl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate

[2-(butylamino)-2-oxoethyl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate (PubChem CID 55491371) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate
PubChem CID55491371
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name[2-(butylamino)-2-oxoethyl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate
SMILESCCCCNC(=O)COC(=O)c1cc(-c2ccco2)nn1-c1ccccc1
InChIInChI=1S/C20H21N3O4/c1-2-3-11-21-19(24)14-27-20(25)17-13-16(18-10-7-12-26-18)22-23(17)15-8-5-4-6-9-15/h4-10,12-13H,2-3,11,14H2,1H3,(H,21,24)
InChIKeyMNJZYBHVVWXYBZ-UHFFFAOYSA-N
XLogP3.21
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate (CID 55491371) is [2-(butylamino)-2-oxoethyl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate is CCCCNC(=O)COC(=O)c1cc(-c2ccco2)nn1-c1ccccc1.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate?
The InChIKey is MNJZYBHVVWXYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-2-3-11-21-19(24)14-27-20(25)17-13-16(18-10-7-12-26-18)22-23(17)15-8-5-4-6-9-15/h4-10,12-13H,2-3,11,14H2,1H3,(H,21,24).
What are the key properties of [2-(butylamino)-2-oxoethyl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate?
[2-(butylamino)-2-oxoethyl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 3-(furan-2-yl)-1-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 55491371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).