3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one

C17H21FN4O — CID 86791894

IUPAC3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one
SMILESCC(C)(C)n1cc(NC2CCN(c3ccccc3F)C2=O)cn1
InChIInChI=1S/C17H21FN4O/c1-17(2,3)22-11-12(10-19-22)20-14-8-9-21(16(14)23)15-7-5-4-6-13(15)18/h4-7,10-11,14,20H,8-9H2,1-3H3
InChIKeyDXRNASZPQSZFBI-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.99
Rot. Bonds3

About 3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one

3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one (PubChem CID 86791894) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one
PubChem CID86791894
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one
SMILESCC(C)(C)n1cc(NC2CCN(c3ccccc3F)C2=O)cn1
InChIInChI=1S/C17H21FN4O/c1-17(2,3)22-11-12(10-19-22)20-14-8-9-21(16(14)23)15-7-5-4-6-13(15)18/h4-7,10-11,14,20H,8-9H2,1-3H3
InChIKeyDXRNASZPQSZFBI-UHFFFAOYSA-N
XLogP2.99
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of 3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one (CID 86791894) is 3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one is CC(C)(C)n1cc(NC2CCN(c3ccccc3F)C2=O)cn1.
What is the InChIKey of 3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one?
The InChIKey is DXRNASZPQSZFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-17(2,3)22-11-12(10-19-22)20-14-8-9-21(16(14)23)15-7-5-4-6-13(15)18/h4-7,10-11,14,20H,8-9H2,1-3H3.
What are the key properties of 3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one?
3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one has a molecular weight of 316.38 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butylpyrazol-4-yl)amino]-1-(2-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 86791894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).