3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide

C21H26FN5O — CID 55889413

IUPAC3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)Nc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C21H26FN5O/c1-15-18(16(2)27(25-15)13-5-10-23)7-9-21(28)24-17-6-8-20(19(22)14-17)26-11-3-4-12-26/h6,8,14H,3-5,7,9,11-13H2,1-2H3,(H,24,28)
InChIKeyGZHWKIJXEZBGBR-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.72
Rot. Bonds7

About 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide (PubChem CID 55889413) has the molecular formula C21H26FN5O and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide
PubChem CID55889413
Molecular FormulaC21H26FN5O
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)Nc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C21H26FN5O/c1-15-18(16(2)27(25-15)13-5-10-23)7-9-21(28)24-17-6-8-20(19(22)14-17)26-11-3-4-12-26/h6,8,14H,3-5,7,9,11-13H2,1-2H3,(H,24,28)
InChIKeyGZHWKIJXEZBGBR-UHFFFAOYSA-N
XLogP3.72
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide?
The IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide (CID 55889413) is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide.
What is the SMILES notation for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide?
The canonical SMILES for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide is Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ccc(N2CCCC2)c(F)c1.
What is the InChIKey of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide?
The InChIKey is GZHWKIJXEZBGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O/c1-15-18(16(2)27(25-15)13-5-10-23)7-9-21(28)24-17-6-8-20(19(22)14-17)26-11-3-4-12-26/h6,8,14H,3-5,7,9,11-13H2,1-2H3,(H,24,28).
What are the key properties of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide?
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide has a molecular weight of 383.47 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide is sourced from PubChem (CID 55889413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).