N-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylpropyl)-N-prop-2-enylpyrazole-5-carboxamide

C16H25N3O3S — CID 50952809

IUPACN-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylpropyl)-N-prop-2-enylpyrazole-5-carboxamide
SMILESC=CCN(C(=O)c1cc(CC(C)C)nn1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H25N3O3S/c1-5-7-19(14-6-8-23(21,22)11-14)16(20)15-10-13(9-12(2)3)17-18(15)4/h5,10,12,14H,1,6-9,11H2,2-4H3
InChIKeyGLBZHHDVUGPEBQ-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.43
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylpropyl)-N-prop-2-enylpyrazole-5-carboxamide

N-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylpropyl)-N-prop-2-enylpyrazole-5-carboxamide (PubChem CID 50952809) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylpropyl)-N-prop-2-enylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylpropyl)-N-prop-2-enylpyrazole-5-carboxamide
PubChem CID50952809
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylpropyl)-N-prop-2-enylpyrazole-5-carboxamide
SMILESC=CCN(C(=O)c1cc(CC(C)C)nn1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H25N3O3S/c1-5-7-19(14-6-8-23(21,22)11-14)16(20)15-10-13(9-12(2)3)17-18(15)4/h5,10,12,14H,1,6-9,11H2,2-4H3
InChIKeyGLBZHHDVUGPEBQ-UHFFFAOYSA-N
XLogP1.43
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-N-prop-2-enylindole-2-carboxamide
CID 94668550
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzamide
CID 7476902
N-(1,1-dioxothiolan-3-yl)-N,2,5-trimethylpyrazole-3-carboxamide
CID 110685859
N-cyclopropyl-1-methyl-3-(2-methylpropyl)-N-(thiophen-3-ylmethyl)pyrazole-5-carboxamide
CID 131919121
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylpropanamide
CID 99975558
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-enyl-1-benzofuran-7-carboxamide
CID 131933758
4-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-fluoro-N-prop-2-enylbenzamide
CID 95143047
N-(1,1-dioxothiolan-3-yl)-2-methyl-3-(methylamino)-N-prop-2-enylpropanamide
CID 119744668
N-(1,1-dioxothiolan-3-yl)-5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide
CID 50957764
N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-methyl-N-prop-2-enylpyrazole-4-carboxamide
CID 60560535
N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enyl-1H-indole-2-carboxamide
CID 94820885
N-(1,1-dioxothiolan-3-yl)-5-methyl-1-(2-methylphenyl)-N-prop-2-enylpyrazole-4-carboxamide
CID 51124307

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylpropyl)-N-prop-2-enylpyrazole-5-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylpropyl)-N-prop-2-enylpyrazole-5-carboxamide (CID 50952809) is N-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylpropyl)-N-prop-2-enylpyrazole-5-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylpropyl)-N-prop-2-enylpyrazole-5-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylpropyl)-N-prop-2-enylpyrazole-5-carboxamide is C=CCN(C(=O)c1cc(CC(C)C)nn1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylpropyl)-N-prop-2-enylpyrazole-5-carboxamide?
The InChIKey is GLBZHHDVUGPEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-5-7-19(14-6-8-23(21,22)11-14)16(20)15-10-13(9-12(2)3)17-18(15)4/h5,10,12,14H,1,6-9,11H2,2-4H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylpropyl)-N-prop-2-enylpyrazole-5-carboxamide?
N-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylpropyl)-N-prop-2-enylpyrazole-5-carboxamide has a molecular weight of 339.46 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylpropyl)-N-prop-2-enylpyrazole-5-carboxamide is sourced from PubChem (CID 50952809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).