N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(2-methylpyrazol-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide

C17H18ClFN4O3 — CID 71815119

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(2-methylpyrazol-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide
SMILESCn1nccc1CN1CCC(O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C17H18ClFN4O3/c1-22-14(2-4-21-22)10-23-5-3-17(26,16(23)25)15(24)20-9-11-6-12(18)8-13(19)7-11/h2,4,6-8,26H,3,5,9-10H2,1H3,(H,20,24)
InChIKeyKBSSLTIQEUWBRD-UHFFFAOYSA-N
MW380.81 g/mol
LogP0.99
Rot. Bonds5

About N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(2-methylpyrazol-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide

N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(2-methylpyrazol-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 71815119) has the molecular formula C17H18ClFN4O3 and a molecular weight of 380.81 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(2-methylpyrazol-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(2-methylpyrazol-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide
PubChem CID71815119
Molecular FormulaC17H18ClFN4O3
Molecular Weight380.81 g/mol
Exact Mass380.11
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(2-methylpyrazol-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide
SMILESCn1nccc1CN1CCC(O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C17H18ClFN4O3/c1-22-14(2-4-21-22)10-23-5-3-17(26,16(23)25)15(24)20-9-11-6-12(18)8-13(19)7-11/h2,4,6-8,26H,3,5,9-10H2,1H3,(H,20,24)
InChIKeyKBSSLTIQEUWBRD-UHFFFAOYSA-N
XLogP0.99
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 50.99
H-Bond Donors ≤ 52
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-1-[(2-methylpyrazol-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(2-methylpyrazol-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide (CID 71815119) is N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(2-methylpyrazol-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(2-methylpyrazol-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(2-methylpyrazol-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide is Cn1nccc1CN1CCC(O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(2-methylpyrazol-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is KBSSLTIQEUWBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O3/c1-22-14(2-4-21-22)10-23-5-3-17(26,16(23)25)15(24)20-9-11-6-12(18)8-13(19)7-11/h2,4,6-8,26H,3,5,9-10H2,1H3,(H,20,24).
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(2-methylpyrazol-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide?
N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-[(2-methylpyrazol-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 380.81 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 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-1-[(2-methylpyrazol-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 71815119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).