1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrazole-3-carboxamide

C20H21N3O4S — CID 51662403

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccco3)nn2[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H21N3O4S/c1-14-4-6-15(7-5-14)19-11-18(20(24)21-12-17-3-2-9-27-17)22-23(19)16-8-10-28(25,26)13-16/h2-7,9,11,16H,8,10,12-13H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyMUUOLMXANSUAKX-INIZCTEOSA-N
MW399.47 g/mol
LogP2.74
Rot. Bonds5

About 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrazole-3-carboxamide

1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrazole-3-carboxamide (PubChem CID 51662403) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrazole-3-carboxamide
PubChem CID51662403
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccco3)nn2[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H21N3O4S/c1-14-4-6-15(7-5-14)19-11-18(20(24)21-12-17-3-2-9-27-17)22-23(19)16-8-10-28(25,26)13-16/h2-7,9,11,16H,8,10,12-13H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyMUUOLMXANSUAKX-INIZCTEOSA-N
XLogP2.74
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662222
N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753507
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylphenyl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662492
N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662531
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662434
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-5-phenylpyrazole-3-carboxamide
CID 42476036
N-benzyl-1-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 52984206
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 42271313
1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 95860126
N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 51662587
N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 50753701
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 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrazole-3-carboxamide (CID 51662403) is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)NCc3ccco3)nn2[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrazole-3-carboxamide?
The InChIKey is MUUOLMXANSUAKX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-14-4-6-15(7-5-14)19-11-18(20(24)21-12-17-3-2-9-27-17)22-23(19)16-8-10-28(25,26)13-16/h2-7,9,11,16H,8,10,12-13H2,1H3,(H,21,24)/t16-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrazole-3-carboxamide?
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrazole-3-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 51662403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).