2-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]amino]-6-fluorobenzonitrile

C16H16FN5O — CID 133325659

IUPAC2-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]amino]-6-fluorobenzonitrile
SMILESCc1cc(N2CCC(Nc3cccc(F)c3C#N)C2=O)n(C)n1
InChIInChI=1S/C16H16FN5O/c1-10-8-15(21(2)20-10)22-7-6-14(16(22)23)19-13-5-3-4-12(17)11(13)9-18/h3-5,8,14,19H,6-7H2,1-2H3
InChIKeyGANPHVGEXKNACU-UHFFFAOYSA-N
MW313.34 g/mol
LogP1.96
Rot. Bonds3

About 2-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]amino]-6-fluorobenzonitrile

2-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]amino]-6-fluorobenzonitrile (PubChem CID 133325659) has the molecular formula C16H16FN5O and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]amino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]amino]-6-fluorobenzonitrile
PubChem CID133325659
Molecular FormulaC16H16FN5O
Molecular Weight313.34 g/mol
Exact Mass313.13
IUPAC Name2-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]amino]-6-fluorobenzonitrile
SMILESCc1cc(N2CCC(Nc3cccc(F)c3C#N)C2=O)n(C)n1
InChIInChI=1S/C16H16FN5O/c1-10-8-15(21(2)20-10)22-7-6-14(16(22)23)19-13-5-3-4-12(17)11(13)9-18/h3-5,8,14,19H,6-7H2,1-2H3
InChIKeyGANPHVGEXKNACU-UHFFFAOYSA-N
XLogP1.96
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]amino]-6-fluorobenzonitrile?
The IUPAC name of 2-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]amino]-6-fluorobenzonitrile (CID 133325659) is 2-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]amino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]amino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]amino]-6-fluorobenzonitrile is Cc1cc(N2CCC(Nc3cccc(F)c3C#N)C2=O)n(C)n1.
What is the InChIKey of 2-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]amino]-6-fluorobenzonitrile?
The InChIKey is GANPHVGEXKNACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O/c1-10-8-15(21(2)20-10)22-7-6-14(16(22)23)19-13-5-3-4-12(17)11(13)9-18/h3-5,8,14,19H,6-7H2,1-2H3.
What are the key properties of 2-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]amino]-6-fluorobenzonitrile?
2-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]amino]-6-fluorobenzonitrile has a molecular weight of 313.34 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]amino]-6-fluorobenzonitrile is sourced from PubChem (CID 133325659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).