1-(1H-pyrazol-4-ylmethyl)-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one

C14H12F3N3O — CID 15979453

IUPAC1-(1H-pyrazol-4-ylmethyl)-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one
SMILESO=C1CC(c2cc(F)cc(F)c2F)CN1Cc1cn[nH]c1
InChIInChI=1S/C14H12F3N3O/c15-10-2-11(14(17)12(16)3-10)9-1-13(21)20(7-9)6-8-4-18-19-5-8/h2-5,9H,1,6-7H2,(H,18,19)
InChIKeyXPQWRBFASMCRFD-UHFFFAOYSA-N
MW295.26 g/mol
LogP2.34
Rot. Bonds3

About 1-(1H-pyrazol-4-ylmethyl)-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one

1-(1H-pyrazol-4-ylmethyl)-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one (PubChem CID 15979453) has the molecular formula C14H12F3N3O and a molecular weight of 295.26 g/mol. Its IUPAC name is 1-(1H-pyrazol-4-ylmethyl)-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1H-pyrazol-4-ylmethyl)-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one
PubChem CID15979453
Molecular FormulaC14H12F3N3O
Molecular Weight295.26 g/mol
Exact Mass295.09
IUPAC Name1-(1H-pyrazol-4-ylmethyl)-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one
SMILESO=C1CC(c2cc(F)cc(F)c2F)CN1Cc1cn[nH]c1
InChIInChI=1S/C14H12F3N3O/c15-10-2-11(14(17)12(16)3-10)9-1-13(21)20(7-9)6-8-4-18-19-5-8/h2-5,9H,1,6-7H2,(H,18,19)
InChIKeyXPQWRBFASMCRFD-UHFFFAOYSA-N
XLogP2.34
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrazol-4-ylmethyl)-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one?
The IUPAC name of 1-(1H-pyrazol-4-ylmethyl)-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one (CID 15979453) is 1-(1H-pyrazol-4-ylmethyl)-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(1H-pyrazol-4-ylmethyl)-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 1-(1H-pyrazol-4-ylmethyl)-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one is O=C1CC(c2cc(F)cc(F)c2F)CN1Cc1cn[nH]c1.
What is the InChIKey of 1-(1H-pyrazol-4-ylmethyl)-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one?
The InChIKey is XPQWRBFASMCRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O/c15-10-2-11(14(17)12(16)3-10)9-1-13(21)20(7-9)6-8-4-18-19-5-8/h2-5,9H,1,6-7H2,(H,18,19).
What are the key properties of 1-(1H-pyrazol-4-ylmethyl)-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one?
1-(1H-pyrazol-4-ylmethyl)-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one has a molecular weight of 295.26 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrazol-4-ylmethyl)-4-(2,3,5-trifluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 15979453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).