N-[3-(4-acetylphenyl)prop-2-ynyl]-5-methyl-1-phenylpyrazole-4-carboxamide

C22H19N3O2 — CID 90549430

IUPACN-[3-(4-acetylphenyl)prop-2-ynyl]-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCC(=O)c1ccc(C#CCNC(=O)c2cnn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C22H19N3O2/c1-16-21(15-24-25(16)20-8-4-3-5-9-20)22(27)23-14-6-7-18-10-12-19(13-11-18)17(2)26/h3-5,8-13,15H,14H2,1-2H3,(H,23,27)
InChIKeyXGAUXUBUQHXVAG-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.16
Rot. Bonds4

About N-[3-(4-acetylphenyl)prop-2-ynyl]-5-methyl-1-phenylpyrazole-4-carboxamide

N-[3-(4-acetylphenyl)prop-2-ynyl]-5-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 90549430) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[3-(4-acetylphenyl)prop-2-ynyl]-5-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-acetylphenyl)prop-2-ynyl]-5-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID90549430
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC NameN-[3-(4-acetylphenyl)prop-2-ynyl]-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCC(=O)c1ccc(C#CCNC(=O)c2cnn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C22H19N3O2/c1-16-21(15-24-25(16)20-8-4-3-5-9-20)22(27)23-14-6-7-18-10-12-19(13-11-18)17(2)26/h3-5,8-13,15H,14H2,1-2H3,(H,23,27)
InChIKeyXGAUXUBUQHXVAG-UHFFFAOYSA-N
XLogP3.16
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-acetamidophenyl)prop-2-ynyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 90551510
5-methyl-1-phenyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]pyrazole-4-carboxamide
CID 90550697
N-[3-(4-acetylphenyl)prop-2-ynyl]-2-chlorobenzamide
CID 90549491
5-methyl-1-phenyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 11098783
5-methyl-N-pentyl-1-phenylpyrazole-4-carboxamide
CID 34317853
N-(2-hydroxy-2-phenylpropyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 111335159
5-methyl-1-phenyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 46139091
5-methyl-1-phenyl-N-(3-phenylsulfanylpropyl)pyrazole-4-carboxamide
CID 38769023
7-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]heptanoic acid
CID 75405746
N'-[2-(4-cyanophenoxy)acetyl]-5-methyl-1-phenylpyrazole-4-carbohydrazide
CID 25395657
N-[(2R)-2-(ethylamino)propyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 120652379
N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 3827367

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylphenyl)prop-2-ynyl]-5-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(4-acetylphenyl)prop-2-ynyl]-5-methyl-1-phenylpyrazole-4-carboxamide (CID 90549430) is N-[3-(4-acetylphenyl)prop-2-ynyl]-5-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(4-acetylphenyl)prop-2-ynyl]-5-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(4-acetylphenyl)prop-2-ynyl]-5-methyl-1-phenylpyrazole-4-carboxamide is CC(=O)c1ccc(C#CCNC(=O)c2cnn(-c3ccccc3)c2C)cc1.
What is the InChIKey of N-[3-(4-acetylphenyl)prop-2-ynyl]-5-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is XGAUXUBUQHXVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-16-21(15-24-25(16)20-8-4-3-5-9-20)22(27)23-14-6-7-18-10-12-19(13-11-18)17(2)26/h3-5,8-13,15H,14H2,1-2H3,(H,23,27).
What are the key properties of N-[3-(4-acetylphenyl)prop-2-ynyl]-5-methyl-1-phenylpyrazole-4-carboxamide?
N-[3-(4-acetylphenyl)prop-2-ynyl]-5-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetylphenyl)prop-2-ynyl]-5-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 90549430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).