N-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide

C23H23N3O5S — CID 42341728

IUPACN-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3ccc(C(C)=O)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H23N3O5S/c1-15(27)16-3-7-18(8-4-16)24-23(28)21-13-22(17-5-9-20(31-2)10-6-17)26(25-21)19-11-12-32(29,30)14-19/h3-10,13,19H,11-12,14H2,1-2H3,(H,24,28)/t19-/m1/s1
InChIKeyIHHLHFAORVQZJM-LJQANCHMSA-N
MW453.52 g/mol
LogP3.37
Rot. Bonds6

About N-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide

N-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide (PubChem CID 42341728) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
PubChem CID42341728
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC NameN-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3ccc(C(C)=O)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H23N3O5S/c1-15(27)16-3-7-18(8-4-16)24-23(28)21-13-22(17-5-9-20(31-2)10-6-17)26(25-21)19-11-12-32(29,30)14-19/h3-10,13,19H,11-12,14H2,1-2H3,(H,24,28)/t19-/m1/s1
InChIKeyIHHLHFAORVQZJM-LJQANCHMSA-N
XLogP3.37
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N,5-bis(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997352
N-(3-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341723
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997349
N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42272347
N-[4-(dimethylamino)phenyl]-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997361
N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662531
N-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341833
1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-(4-phenoxyphenyl)pyrazole-3-carboxamide
CID 51662538
1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide
CID 17016068
N-(2,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341677
1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-prop-2-enylpyrazole-3-carboxamide
CID 42341803
N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662507

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide (CID 42341728) is N-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide is COc1ccc(-c2cc(C(=O)Nc3ccc(C(C)=O)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
The InChIKey is IHHLHFAORVQZJM-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-15(27)16-3-7-18(8-4-16)24-23(28)21-13-22(17-5-9-20(31-2)10-6-17)26(25-21)19-11-12-32(29,30)14-19/h3-10,13,19H,11-12,14H2,1-2H3,(H,24,28)/t19-/m1/s1.
What are the key properties of N-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
N-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 42341728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).