(5-oxo-1-phenylpyrrolidin-3-yl)methyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate

C17H17F2N3O3 — CID 75372827

IUPAC(5-oxo-1-phenylpyrrolidin-3-yl)methyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCn1ncc(C(=O)OCC2CC(=O)N(c3ccccc3)C2)c1C(F)F
InChIInChI=1S/C17H17F2N3O3/c1-21-15(16(18)19)13(8-20-21)17(24)25-10-11-7-14(23)22(9-11)12-5-3-2-4-6-12/h2-6,8,11,16H,7,9-10H2,1H3
InChIKeyIPQMNQAFLQIDDP-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.57
Rot. Bonds5

About (5-oxo-1-phenylpyrrolidin-3-yl)methyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate

(5-oxo-1-phenylpyrrolidin-3-yl)methyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate (PubChem CID 75372827) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is (5-oxo-1-phenylpyrrolidin-3-yl)methyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(5-oxo-1-phenylpyrrolidin-3-yl)methyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate
PubChem CID75372827
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name(5-oxo-1-phenylpyrrolidin-3-yl)methyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCn1ncc(C(=O)OCC2CC(=O)N(c3ccccc3)C2)c1C(F)F
InChIInChI=1S/C17H17F2N3O3/c1-21-15(16(18)19)13(8-20-21)17(24)25-10-11-7-14(23)22(9-11)12-5-3-2-4-6-12/h2-6,8,11,16H,7,9-10H2,1H3
InChIKeyIPQMNQAFLQIDDP-UHFFFAOYSA-N
XLogP2.57
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-1-phenylpyrrolidin-3-yl)methyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of (5-oxo-1-phenylpyrrolidin-3-yl)methyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate (CID 75372827) is (5-oxo-1-phenylpyrrolidin-3-yl)methyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for (5-oxo-1-phenylpyrrolidin-3-yl)methyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for (5-oxo-1-phenylpyrrolidin-3-yl)methyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate is Cn1ncc(C(=O)OCC2CC(=O)N(c3ccccc3)C2)c1C(F)F.
What is the InChIKey of (5-oxo-1-phenylpyrrolidin-3-yl)methyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The InChIKey is IPQMNQAFLQIDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O3/c1-21-15(16(18)19)13(8-20-21)17(24)25-10-11-7-14(23)22(9-11)12-5-3-2-4-6-12/h2-6,8,11,16H,7,9-10H2,1H3.
What are the key properties of (5-oxo-1-phenylpyrrolidin-3-yl)methyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
(5-oxo-1-phenylpyrrolidin-3-yl)methyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate has a molecular weight of 349.34 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-1-phenylpyrrolidin-3-yl)methyl 5-(difluoromethyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 75372827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).