N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide

C22H20N4O3 — CID 2529422

IUPACN-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C22H20N4O3/c1-15(27)16-4-8-18(9-5-16)24-22(28)20-14-26(13-3-12-23)25-21(20)17-6-10-19(29-2)11-7-17/h4-11,14H,3,13H2,1-2H3,(H,24,28)
InChIKeyBHDPQYSVYNSUSU-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.93
Rot. Bonds7

About N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide

N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide (PubChem CID 2529422) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide
PubChem CID2529422
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC NameN-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C22H20N4O3/c1-15(27)16-4-8-18(9-5-16)24-22(28)20-14-26(13-3-12-23)25-21(20)17-6-10-19(29-2)11-7-17/h4-11,14H,3,13H2,1-2H3,(H,24,28)
InChIKeyBHDPQYSVYNSUSU-UHFFFAOYSA-N
XLogP3.93
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide (CID 2529422) is N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide is COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is BHDPQYSVYNSUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-15(27)16-4-8-18(9-5-16)24-22(28)20-14-26(13-3-12-23)25-21(20)17-6-10-19(29-2)11-7-17/h4-11,14H,3,13H2,1-2H3,(H,24,28).
What are the key properties of N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide?
N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 2529422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).