N-(2,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-phenylpyrazole-3-carboxamide

C22H23N3O5S — CID 42343549

IUPACN-(2,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-phenylpyrazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(-c3ccccc3)n([C@H]3CCS(=O)(=O)C3)n2)c(OC)c1
InChIInChI=1S/C22H23N3O5S/c1-29-17-8-9-18(21(12-17)30-2)23-22(26)19-13-20(15-6-4-3-5-7-15)25(24-19)16-10-11-31(27,28)14-16/h3-9,12-13,16H,10-11,14H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyGYXGIRYFDZWYEW-INIZCTEOSA-N
MW441.51 g/mol
LogP3.18
Rot. Bonds6

About N-(2,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-phenylpyrazole-3-carboxamide

N-(2,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-phenylpyrazole-3-carboxamide (PubChem CID 42343549) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-phenylpyrazole-3-carboxamide
PubChem CID42343549
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC NameN-(2,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-phenylpyrazole-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(-c3ccccc3)n([C@H]3CCS(=O)(=O)C3)n2)c(OC)c1
InChIInChI=1S/C22H23N3O5S/c1-29-17-8-9-18(21(12-17)30-2)23-22(26)19-13-20(15-6-4-3-5-7-15)25(24-19)16-10-11-31(27,28)14-16/h3-9,12-13,16H,10-11,14H2,1-2H3,(H,23,26)/t16-/m0/s1
InChIKeyGYXGIRYFDZWYEW-INIZCTEOSA-N
XLogP3.18
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.18
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
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-5-phenylpyrazole-3-carboxamide
CID 42476036
N-(2,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341677
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrazole-3-carboxamide
CID 42343543
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997349
N-(3-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341723
N-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341833
N-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341728
1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-(4-phenoxyphenyl)pyrazole-3-carboxamide
CID 51662538
N-[4-(dimethylamino)phenyl]-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997361
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-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997385

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-phenylpyrazole-3-carboxamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-phenylpyrazole-3-carboxamide (CID 42343549) is N-(2,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-phenylpyrazole-3-carboxamide is COc1ccc(NC(=O)c2cc(-c3ccccc3)n([C@H]3CCS(=O)(=O)C3)n2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-phenylpyrazole-3-carboxamide?
The InChIKey is GYXGIRYFDZWYEW-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-29-17-8-9-18(21(12-17)30-2)23-22(26)19-13-20(15-6-4-3-5-7-15)25(24-19)16-10-11-31(27,28)14-16/h3-9,12-13,16H,10-11,14H2,1-2H3,(H,23,26)/t16-/m0/s1.
What are the key properties of N-(2,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-phenylpyrazole-3-carboxamide?
N-(2,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-phenylpyrazole-3-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 42343549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).