N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide

C23H26N4O4S — CID 42272347

IUPACN-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3ccc(N(C)C)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H26N4O4S/c1-26(2)18-8-6-17(7-9-18)24-23(28)21-14-22(16-4-10-20(31-3)11-5-16)27(25-21)19-12-13-32(29,30)15-19/h4-11,14,19H,12-13,15H2,1-3H3,(H,24,28)/t19-/m0/s1
InChIKeyWLVVORFNIOPEDJ-IBGZPJMESA-N
MW454.55 g/mol
LogP3.24
Rot. Bonds6

About N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide

N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide (PubChem CID 42272347) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
PubChem CID42272347
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC NameN-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3ccc(N(C)C)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H26N4O4S/c1-26(2)18-8-6-17(7-9-18)24-23(28)21-14-22(16-4-10-20(31-3)11-5-16)27(25-21)19-12-13-32(29,30)15-19/h4-11,14,19H,12-13,15H2,1-3H3,(H,24,28)/t19-/m0/s1
InChIKeyWLVVORFNIOPEDJ-IBGZPJMESA-N
XLogP3.24
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(dimethylamino)phenyl]-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997361
1-(1,1-dioxothiolan-3-yl)-N,5-bis(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997352
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997349
N-(4-acetylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42341728
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
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
5-cyclopropyl-N-[4-(dimethylamino)phenyl]-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 17015993
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-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide (CID 42272347) is N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide is COc1ccc(-c2cc(C(=O)Nc3ccc(N(C)C)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
The InChIKey is WLVVORFNIOPEDJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-26(2)18-8-6-17(7-9-18)24-23(28)21-14-22(16-4-10-20(31-3)11-5-16)27(25-21)19-12-13-32(29,30)15-19/h4-11,14,19H,12-13,15H2,1-3H3,(H,24,28)/t19-/m0/s1.
What are the key properties of N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide?
N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 42272347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).