N-(1,1-dioxothiolan-3-yl)-5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide

C16H19N3O3S2 — CID 50957764

IUPACN-(1,1-dioxothiolan-3-yl)-5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide
SMILESC=CCN(C(=O)c1cc(-c2ccc(C)s2)[nH]n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19N3O3S2/c1-3-7-19(12-6-8-24(21,22)10-12)16(20)14-9-13(17-18-14)15-5-4-11(2)23-15/h3-5,9,12H,1,6-8,10H2,2H3,(H,17,18)
InChIKeyIUZVTFYALKUGBZ-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.26
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide (PubChem CID 50957764) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide
PubChem CID50957764
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide
SMILESC=CCN(C(=O)c1cc(-c2ccc(C)s2)[nH]n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19N3O3S2/c1-3-7-19(12-6-8-24(21,22)10-12)16(20)14-9-13(17-18-14)15-5-4-11(2)23-15/h3-5,9,12H,1,6-8,10H2,2H3,(H,17,18)
InChIKeyIUZVTFYALKUGBZ-UHFFFAOYSA-N
XLogP2.26
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzamide
CID 7476902
N-cyclopropyl-5-(5-methylthiophen-2-yl)-N-[(3-methylthiophen-2-yl)methyl]-1H-pyrazole-3-carboxamide
CID 70718980
5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide
CID 39297316
N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enyl-1H-indole-2-carboxamide
CID 94820885
4-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-fluoro-N-prop-2-enylbenzamide
CID 95143047
N-(2,2-dimethyloxan-4-yl)-N-ethyl-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 70725369
N-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 45236111
N-[(3S)-1,1-dioxothiolan-3-yl]-1-oxo-N-prop-2-enyl-2H-isoquinoline-3-carboxamide
CID 95580806
N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-methyl-N-prop-2-enylpyrazole-4-carboxamide
CID 60560535
N-benzyl-5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1H-pyrazole-3-carboxamide
CID 94014326
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-enyl-1-benzofuran-7-carboxamide
CID 131933758
methyl 5-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 52512547

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide (CID 50957764) is N-(1,1-dioxothiolan-3-yl)-5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide is C=CCN(C(=O)c1cc(-c2ccc(C)s2)[nH]n1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide?
The InChIKey is IUZVTFYALKUGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c1-3-7-19(12-6-8-24(21,22)10-12)16(20)14-9-13(17-18-14)15-5-4-11(2)23-15/h3-5,9,12H,1,6-8,10H2,2H3,(H,17,18).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 50957764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).