N-[1-[4-[2-(1-phenylpyrazol-4-yl)ethynyl]phenyl]propan-2-yl]acetamide

C22H21N3O — CID 90429484

IUPACN-[1-[4-[2-(1-phenylpyrazol-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C22H21N3O/c1-17(24-18(2)26)14-20-11-8-19(9-12-20)10-13-21-15-23-25(16-21)22-6-4-3-5-7-22/h3-9,11-12,15-17H,14H2,1-2H3,(H,24,26)
InChIKeyGDYMDRBOZYLIEJ-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.34
Rot. Bonds4

About N-[1-[4-[2-(1-phenylpyrazol-4-yl)ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-(1-phenylpyrazol-4-yl)ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 90429484) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[1-[4-[2-(1-phenylpyrazol-4-yl)ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-(1-phenylpyrazol-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID90429484
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC NameN-[1-[4-[2-(1-phenylpyrazol-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C22H21N3O/c1-17(24-18(2)26)14-20-11-8-19(9-12-20)10-13-21-15-23-25(16-21)22-6-4-3-5-7-22/h3-9,11-12,15-17H,14H2,1-2H3,(H,24,26)
InChIKeyGDYMDRBOZYLIEJ-UHFFFAOYSA-N
XLogP3.34
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(1-phenylpyrazol-4-yl)ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-(1-phenylpyrazol-4-yl)ethynyl]phenyl]propan-2-yl]acetamide (CID 90429484) is N-[1-[4-[2-(1-phenylpyrazol-4-yl)ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-(1-phenylpyrazol-4-yl)ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-(1-phenylpyrazol-4-yl)ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2cnn(-c3ccccc3)c2)cc1.
What is the InChIKey of N-[1-[4-[2-(1-phenylpyrazol-4-yl)ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is GDYMDRBOZYLIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-17(24-18(2)26)14-20-11-8-19(9-12-20)10-13-21-15-23-25(16-21)22-6-4-3-5-7-22/h3-9,11-12,15-17H,14H2,1-2H3,(H,24,26).
What are the key properties of N-[1-[4-[2-(1-phenylpyrazol-4-yl)ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-(1-phenylpyrazol-4-yl)ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 343.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(1-phenylpyrazol-4-yl)ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 90429484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).