N-[2-(diethylamino)ethyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide

C16H28N4O3S — CID 97099488

IUPACN-[2-(diethylamino)ethyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide
SMILESCCN(CC)CCN(C(=O)c1cnn(C)c1C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H28N4O3S/c1-5-19(6-2)8-9-20(14-7-10-24(22,23)12-14)16(21)15-11-17-18(4)13(15)3/h11,14H,5-10,12H2,1-4H3/t14-/m1/s1
InChIKeyCSSVSDZOSLBNOA-CQSZACIVSA-N
MW356.49 g/mol
LogP0.70
Rot. Bonds7

About N-[2-(diethylamino)ethyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide

N-[2-(diethylamino)ethyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide (PubChem CID 97099488) has the molecular formula C16H28N4O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide
PubChem CID97099488
Molecular FormulaC16H28N4O3S
Molecular Weight356.49 g/mol
Exact Mass356.19
IUPAC NameN-[2-(diethylamino)ethyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide
SMILESCCN(CC)CCN(C(=O)c1cnn(C)c1C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H28N4O3S/c1-5-19(6-2)8-9-20(14-7-10-24(22,23)12-14)16(21)15-11-17-18(4)13(15)3/h11,14H,5-10,12H2,1-4H3/t14-/m1/s1
InChIKeyCSSVSDZOSLBNOA-CQSZACIVSA-N
XLogP0.70
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methylpyrazol-1-yl)benzamide
CID 112832526
N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-phenylpyridine-3-carboxamide
CID 112808581
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1-propylpyrazole-4-carboxamide
CID 99939004
N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-5-methyl-1-phenylpyrazole-3-carboxamide
CID 112830628
4-chloro-N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide
CID 112795894
N-(3-aminopropyl)-N-cyclohexyl-1,5-dimethylpyrazole-4-carboxamide
CID 43319374
N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide
CID 134026366
1-[4-[[(3R)-1,1-dioxothiolan-3-yl]-ethylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
CID 125153525
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 78771506
N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-methyl-N-prop-2-enylpyrazole-4-carboxamide
CID 60560535
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 110685697
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-[2-(diethylamino)ethyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide (CID 97099488) is N-[2-(diethylamino)ethyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide is CCN(CC)CCN(C(=O)c1cnn(C)c1C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide?
The InChIKey is CSSVSDZOSLBNOA-CQSZACIVSA-N. The full InChI is InChI=1S/C16H28N4O3S/c1-5-19(6-2)8-9-20(14-7-10-24(22,23)12-14)16(21)15-11-17-18(4)13(15)3/h11,14H,5-10,12H2,1-4H3/t14-/m1/s1.
What are the key properties of N-[2-(diethylamino)ethyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide?
N-[2-(diethylamino)ethyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide has a molecular weight of 356.49 g/mol, XLogP of 0.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 97099488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).