2-[3-(2-hydroxyphenyl)-5-oxo-4-(pyrrolidin-1-ylmethyl)-4H-pyrazol-1-yl]-2-oxoacetamide

C16H18N4O4 — CID 3688131

IUPAC2-[3-(2-hydroxyphenyl)-5-oxo-4-(pyrrolidin-1-ylmethyl)-4H-pyrazol-1-yl]-2-oxoacetamide
SMILESNC(=O)C(=O)N1N=C(c2ccccc2O)C(CN2CCCC2)C1=O
InChIInChI=1S/C16H18N4O4/c17-14(22)16(24)20-15(23)11(9-19-7-3-4-8-19)13(18-20)10-5-1-2-6-12(10)21/h1-2,5-6,11,21H,3-4,7-9H2,(H2,17,22)
InChIKeyIWTRMVJSTVIVMH-UHFFFAOYSA-N
MW330.34 g/mol
LogP-0.34
Rot. Bonds3

About 2-[3-(2-hydroxyphenyl)-5-oxo-4-(pyrrolidin-1-ylmethyl)-4H-pyrazol-1-yl]-2-oxoacetamide

2-[3-(2-hydroxyphenyl)-5-oxo-4-(pyrrolidin-1-ylmethyl)-4H-pyrazol-1-yl]-2-oxoacetamide (PubChem CID 3688131) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-[3-(2-hydroxyphenyl)-5-oxo-4-(pyrrolidin-1-ylmethyl)-4H-pyrazol-1-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[3-(2-hydroxyphenyl)-5-oxo-4-(pyrrolidin-1-ylmethyl)-4H-pyrazol-1-yl]-2-oxoacetamide
PubChem CID3688131
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name2-[3-(2-hydroxyphenyl)-5-oxo-4-(pyrrolidin-1-ylmethyl)-4H-pyrazol-1-yl]-2-oxoacetamide
SMILESNC(=O)C(=O)N1N=C(c2ccccc2O)C(CN2CCCC2)C1=O
InChIInChI=1S/C16H18N4O4/c17-14(22)16(24)20-15(23)11(9-19-7-3-4-8-19)13(18-20)10-5-1-2-6-12(10)21/h1-2,5-6,11,21H,3-4,7-9H2,(H2,17,22)
InChIKeyIWTRMVJSTVIVMH-UHFFFAOYSA-N
XLogP-0.34
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyphenyl)-5-oxo-4-(pyrrolidin-1-ylmethyl)-4H-pyrazol-1-yl]-2-oxoacetamide?
The IUPAC name of 2-[3-(2-hydroxyphenyl)-5-oxo-4-(pyrrolidin-1-ylmethyl)-4H-pyrazol-1-yl]-2-oxoacetamide (CID 3688131) is 2-[3-(2-hydroxyphenyl)-5-oxo-4-(pyrrolidin-1-ylmethyl)-4H-pyrazol-1-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[3-(2-hydroxyphenyl)-5-oxo-4-(pyrrolidin-1-ylmethyl)-4H-pyrazol-1-yl]-2-oxoacetamide?
The canonical SMILES for 2-[3-(2-hydroxyphenyl)-5-oxo-4-(pyrrolidin-1-ylmethyl)-4H-pyrazol-1-yl]-2-oxoacetamide is NC(=O)C(=O)N1N=C(c2ccccc2O)C(CN2CCCC2)C1=O.
What is the InChIKey of 2-[3-(2-hydroxyphenyl)-5-oxo-4-(pyrrolidin-1-ylmethyl)-4H-pyrazol-1-yl]-2-oxoacetamide?
The InChIKey is IWTRMVJSTVIVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c17-14(22)16(24)20-15(23)11(9-19-7-3-4-8-19)13(18-20)10-5-1-2-6-12(10)21/h1-2,5-6,11,21H,3-4,7-9H2,(H2,17,22).
What are the key properties of 2-[3-(2-hydroxyphenyl)-5-oxo-4-(pyrrolidin-1-ylmethyl)-4H-pyrazol-1-yl]-2-oxoacetamide?
2-[3-(2-hydroxyphenyl)-5-oxo-4-(pyrrolidin-1-ylmethyl)-4H-pyrazol-1-yl]-2-oxoacetamide has a molecular weight of 330.34 g/mol, XLogP of -0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyphenyl)-5-oxo-4-(pyrrolidin-1-ylmethyl)-4H-pyrazol-1-yl]-2-oxoacetamide is sourced from PubChem (CID 3688131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).