N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-pyrazolidin-3-ylpyrrolidine-3-carboxamide

C15H18ClFN4O3 — CID 146047493

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-pyrazolidin-3-ylpyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(C2CCNN2)C1=O
InChIInChI=1S/C15H18ClFN4O3/c16-10-5-9(6-11(17)7-10)8-18-13(22)15(24)2-4-21(14(15)23)12-1-3-19-20-12/h5-7,12,19-20,24H,1-4,8H2,(H,18,22)
InChIKeySYDSMDPSFXERSB-UHFFFAOYSA-N
MW356.79 g/mol
LogP-0.12
Rot. Bonds4

About N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-pyrazolidin-3-ylpyrrolidine-3-carboxamide

N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-pyrazolidin-3-ylpyrrolidine-3-carboxamide (PubChem CID 146047493) has the molecular formula C15H18ClFN4O3 and a molecular weight of 356.79 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-pyrazolidin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-pyrazolidin-3-ylpyrrolidine-3-carboxamide
PubChem CID146047493
Molecular FormulaC15H18ClFN4O3
Molecular Weight356.79 g/mol
Exact Mass356.11
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-pyrazolidin-3-ylpyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(C2CCNN2)C1=O
InChIInChI=1S/C15H18ClFN4O3/c16-10-5-9(6-11(17)7-10)8-18-13(22)15(24)2-4-21(14(15)23)12-1-3-19-20-12/h5-7,12,19-20,24H,1-4,8H2,(H,18,22)
InChIKeySYDSMDPSFXERSB-UHFFFAOYSA-N
XLogP-0.12
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-pyrazolidin-3-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-pyrazolidin-3-ylpyrrolidine-3-carboxamide (CID 146047493) is N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-pyrazolidin-3-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-pyrazolidin-3-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-pyrazolidin-3-ylpyrrolidine-3-carboxamide is O=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(C2CCNN2)C1=O.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-pyrazolidin-3-ylpyrrolidine-3-carboxamide?
The InChIKey is SYDSMDPSFXERSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4O3/c16-10-5-9(6-11(17)7-10)8-18-13(22)15(24)2-4-21(14(15)23)12-1-3-19-20-12/h5-7,12,19-20,24H,1-4,8H2,(H,18,22).
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-pyrazolidin-3-ylpyrrolidine-3-carboxamide?
N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-pyrazolidin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 356.79 g/mol, XLogP of -0.12, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-pyrazolidin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 146047493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).