N-[2-(cyclohexen-1-yl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide

C20H25N3O3S2 — CID 51662215

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C20H25N3O3S2/c24-20(21-10-8-15-5-2-1-3-6-15)17-13-18(19-7-4-11-27-19)23(22-17)16-9-12-28(25,26)14-16/h4-5,7,11,13,16H,1-3,6,8-10,12,14H2,(H,21,24)/t16-/m0/s1
InChIKeySJDYVOBGUILLHZ-INIZCTEOSA-N
MW419.57 g/mol
LogP3.59
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide (PubChem CID 51662215) has the molecular formula C20H25N3O3S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide
PubChem CID51662215
Molecular FormulaC20H25N3O3S2
Molecular Weight419.57 g/mol
Exact Mass419.13
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C20H25N3O3S2/c24-20(21-10-8-15-5-2-1-3-6-15)17-13-18(19-7-4-11-27-19)23(22-17)16-9-12-28(25,26)14-16/h4-5,7,11,13,16H,1-3,6,8-10,12,14H2,(H,21,24)/t16-/m0/s1
InChIKeySJDYVOBGUILLHZ-INIZCTEOSA-N
XLogP3.59
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-(3-methylbutyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 50753353
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2-(2-methoxyphenyl)ethyl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662253
N-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662298
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662325
N-(3,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 121077751
N-(3-bromo-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide
CID 51662336
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrazole-3-carboxamide
CID 42343543
1-cyclopentyl-5-thiophen-2-ylpyrazole-3-carboxylic acid
CID 82302693
[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 50753292
N-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 51662622
[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]-(3-methylmorpholin-4-yl)methanone
CID 110309840
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662434

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide (CID 51662215) is N-[2-(cyclohexen-1-yl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide is O=C(NCCC1=CCCCC1)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide?
The InChIKey is SJDYVOBGUILLHZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N3O3S2/c24-20(21-10-8-15-5-2-1-3-6-15)17-13-18(19-7-4-11-27-19)23(22-17)16-9-12-28(25,26)14-16/h4-5,7,11,13,16H,1-3,6,8-10,12,14H2,(H,21,24)/t16-/m0/s1.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide has a molecular weight of 419.57 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-thiophen-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 51662215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).