N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide

C22H21N3O2 — CID 90429510

IUPACN-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide
SMILESCCOc1ccc(C#Cc2ccc(C(C)NC(=O)c3cn[nH]c3)cc2)cc1
InChIInChI=1S/C22H21N3O2/c1-3-27-21-12-8-18(9-13-21)5-4-17-6-10-19(11-7-17)16(2)25-22(26)20-14-23-24-15-20/h6-16H,3H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyHVAYIHCYIXFOAZ-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.70
Rot. Bonds5

About N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide

N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide (PubChem CID 90429510) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide
PubChem CID90429510
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC NameN-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide
SMILESCCOc1ccc(C#Cc2ccc(C(C)NC(=O)c3cn[nH]c3)cc2)cc1
InChIInChI=1S/C22H21N3O2/c1-3-27-21-12-8-18(9-13-21)5-4-17-6-10-19(11-7-17)16(2)25-22(26)20-14-23-24-15-20/h6-16H,3H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyHVAYIHCYIXFOAZ-UHFFFAOYSA-N
XLogP3.70
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.70
H-Bond Donors ≤ 52
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-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide (CID 90429510) is N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide is CCOc1ccc(C#Cc2ccc(C(C)NC(=O)c3cn[nH]c3)cc2)cc1.
What is the InChIKey of N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide?
The InChIKey is HVAYIHCYIXFOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-3-27-21-12-8-18(9-13-21)5-4-17-6-10-19(11-7-17)16(2)25-22(26)20-14-23-24-15-20/h6-16H,3H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide?
N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 90429510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).