1-cyano-3-fluoro-N-(1-phenylpyrazol-4-yl)pyrrolidine-3-carboxamide

C15H14FN5O — CID 129285325

IUPAC1-cyano-3-fluoro-N-(1-phenylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESN#CN1CCC(F)(C(=O)Nc2cnn(-c3ccccc3)c2)C1
InChIInChI=1S/C15H14FN5O/c16-15(6-7-20(10-15)11-17)14(22)19-12-8-18-21(9-12)13-4-2-1-3-5-13/h1-5,8-9H,6-7,10H2,(H,19,22)
InChIKeyIKUKFPCTXAIFDT-UHFFFAOYSA-N
MW299.31 g/mol
LogP1.71
Rot. Bonds3

About 1-cyano-3-fluoro-N-(1-phenylpyrazol-4-yl)pyrrolidine-3-carboxamide

1-cyano-3-fluoro-N-(1-phenylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 129285325) has the molecular formula C15H14FN5O and a molecular weight of 299.31 g/mol. Its IUPAC name is 1-cyano-3-fluoro-N-(1-phenylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-cyano-3-fluoro-N-(1-phenylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID129285325
Molecular FormulaC15H14FN5O
Molecular Weight299.31 g/mol
Exact Mass299.12
IUPAC Name1-cyano-3-fluoro-N-(1-phenylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESN#CN1CCC(F)(C(=O)Nc2cnn(-c3ccccc3)c2)C1
InChIInChI=1S/C15H14FN5O/c16-15(6-7-20(10-15)11-17)14(22)19-12-8-18-21(9-12)13-4-2-1-3-5-13/h1-5,8-9H,6-7,10H2,(H,19,22)
InChIKeyIKUKFPCTXAIFDT-UHFFFAOYSA-N
XLogP1.71
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-fluoro-N-(1-phenylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-cyano-3-fluoro-N-(1-phenylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 129285325) is 1-cyano-3-fluoro-N-(1-phenylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-cyano-3-fluoro-N-(1-phenylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-cyano-3-fluoro-N-(1-phenylpyrazol-4-yl)pyrrolidine-3-carboxamide is N#CN1CCC(F)(C(=O)Nc2cnn(-c3ccccc3)c2)C1.
What is the InChIKey of 1-cyano-3-fluoro-N-(1-phenylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is IKUKFPCTXAIFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O/c16-15(6-7-20(10-15)11-17)14(22)19-12-8-18-21(9-12)13-4-2-1-3-5-13/h1-5,8-9H,6-7,10H2,(H,19,22).
What are the key properties of 1-cyano-3-fluoro-N-(1-phenylpyrazol-4-yl)pyrrolidine-3-carboxamide?
1-cyano-3-fluoro-N-(1-phenylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 299.31 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-fluoro-N-(1-phenylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 129285325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).