N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide

C21H20ClN3O4S — CID 20997349

IUPACN-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cc3)nn2C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H20ClN3O4S/c1-29-18-8-2-14(3-9-18)20-12-19(21(26)23-16-6-4-15(22)5-7-16)24-25(20)17-10-11-30(27,28)13-17/h2-9,12,17H,10-11,13H2,1H3,(H,23,26)
InChIKeyIKNALHUTTROKCV-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.82
Rot. Bonds5

About N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide

N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide (PubChem CID 20997349) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
PubChem CID20997349
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC NameN-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cc3)nn2C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H20ClN3O4S/c1-29-18-8-2-14(3-9-18)20-12-19(21(26)23-16-6-4-15(22)5-7-16)24-25(20)17-10-11-30(27,28)13-17/h2-9,12,17H,10-11,13H2,1H3,(H,23,26)
InChIKeyIKNALHUTTROKCV-UHFFFAOYSA-N
XLogP3.82
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N,5-bis(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997352
N-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341728
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-(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
1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-(4-phenoxyphenyl)pyrazole-3-carboxamide
CID 51662538
N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662531
N-(3-chloro-4-methoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753666
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

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide (CID 20997349) is N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide is COc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cc3)nn2C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
The InChIKey is IKNALHUTTROKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-29-18-8-2-14(3-9-18)20-12-19(21(26)23-16-6-4-15(22)5-7-16)24-25(20)17-10-11-30(27,28)13-17/h2-9,12,17H,10-11,13H2,1H3,(H,23,26).
What are the key properties of N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 445.93 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 20997349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).