N-[1-[4-[2-(1-benzylpyrazol-4-yl)ethynyl]phenyl]ethyl]acetamide

C22H21N3O — CID 90429563

IUPACN-[1-[4-[2-(1-benzylpyrazol-4-yl)ethynyl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(C#Cc2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C22H21N3O/c1-17(24-18(2)26)22-12-10-19(11-13-22)8-9-21-14-23-25(16-21)15-20-6-4-3-5-7-20/h3-7,10-14,16-17H,15H2,1-2H3,(H,24,26)
InChIKeyRHYCGPMTVFEBQD-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.53
Rot. Bonds4

About N-[1-[4-[2-(1-benzylpyrazol-4-yl)ethynyl]phenyl]ethyl]acetamide

N-[1-[4-[2-(1-benzylpyrazol-4-yl)ethynyl]phenyl]ethyl]acetamide (PubChem CID 90429563) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[1-[4-[2-(1-benzylpyrazol-4-yl)ethynyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-(1-benzylpyrazol-4-yl)ethynyl]phenyl]ethyl]acetamide
PubChem CID90429563
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC NameN-[1-[4-[2-(1-benzylpyrazol-4-yl)ethynyl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(C#Cc2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C22H21N3O/c1-17(24-18(2)26)22-12-10-19(11-13-22)8-9-21-14-23-25(16-21)15-20-6-4-3-5-7-20/h3-7,10-14,16-17H,15H2,1-2H3,(H,24,26)
InChIKeyRHYCGPMTVFEBQD-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1 H-pyrazole-4-carboxylic acid 4-carbamimidoyl-benzylamide
CID 24857697
US9670157, 85 1-[4-(4-Methyl-pyrazol-1-ylmethyl)-benzyl]-1H-pyrazole-4-carboxylic acid 4-aminomethyl-benzylamide
CID 86290349
N-[[4-(aminomethyl)phenyl]methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 90280145
Ipazilide
CID 60650
N-[1-(4-isobutylbenzyl)-3-piperidinyl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide
CID 24818965
N-[(4-methylphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 168274944
(E)-3-phenyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]prop-2-enamide
CID 11723357
N-[1-[4-[2-(1-benzylpyrazol-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
CID 68191414
N-[1-[4-[2-(1-phenylpyrazol-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
CID 90429484
US10617680, Example 149
CID 135355382
(2S,4R)-4-fluoro-1-[2-(4-methylpyrazol-1-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138429
(2S,4R)-4-fluoro-1-[2-(4-methylpyrazol-1-yl)propanoyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138969

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(1-benzylpyrazol-4-yl)ethynyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[1-[4-[2-(1-benzylpyrazol-4-yl)ethynyl]phenyl]ethyl]acetamide (CID 90429563) is N-[1-[4-[2-(1-benzylpyrazol-4-yl)ethynyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[1-[4-[2-(1-benzylpyrazol-4-yl)ethynyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[1-[4-[2-(1-benzylpyrazol-4-yl)ethynyl]phenyl]ethyl]acetamide is CC(=O)NC(C)c1ccc(C#Cc2cnn(Cc3ccccc3)c2)cc1.
What is the InChIKey of N-[1-[4-[2-(1-benzylpyrazol-4-yl)ethynyl]phenyl]ethyl]acetamide?
The InChIKey is RHYCGPMTVFEBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-17(24-18(2)26)22-12-10-19(11-13-22)8-9-21-14-23-25(16-21)15-20-6-4-3-5-7-20/h3-7,10-14,16-17H,15H2,1-2H3,(H,24,26).
What are the key properties of N-[1-[4-[2-(1-benzylpyrazol-4-yl)ethynyl]phenyl]ethyl]acetamide?
N-[1-[4-[2-(1-benzylpyrazol-4-yl)ethynyl]phenyl]ethyl]acetamide has a molecular weight of 343.43 g/mol, XLogP of 3.53, 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-benzylpyrazol-4-yl)ethynyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 90429563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).