N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-5-methyl-1-phenylpyrazole-3-carboxamide

C21H30N4O3S — CID 112830628

IUPACN-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-5-methyl-1-phenylpyrazole-3-carboxamide
SMILESCCN(CC)CCN(C(=O)c1cc(C)n(-c2ccccc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H30N4O3S/c1-4-23(5-2)12-13-24(19-11-14-29(27,28)16-19)21(26)20-15-17(3)25(22-20)18-9-7-6-8-10-18/h6-10,15,19H,4-5,11-14,16H2,1-3H3
InChIKeyPIROCXGACMHLPK-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.15
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-5-methyl-1-phenylpyrazole-3-carboxamide

N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-5-methyl-1-phenylpyrazole-3-carboxamide (PubChem CID 112830628) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-5-methyl-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-5-methyl-1-phenylpyrazole-3-carboxamide
PubChem CID112830628
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC NameN-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-5-methyl-1-phenylpyrazole-3-carboxamide
SMILESCCN(CC)CCN(C(=O)c1cc(C)n(-c2ccccc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H30N4O3S/c1-4-23(5-2)12-13-24(19-11-14-29(27,28)16-19)21(26)20-15-17(3)25(22-20)18-9-7-6-8-10-18/h6-10,15,19H,4-5,11-14,16H2,1-3H3
InChIKeyPIROCXGACMHLPK-UHFFFAOYSA-N
XLogP2.15
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-1-(3-methylphenyl)pyrazole-3-carboxamide
CID 110372840
2-[cyclopropyl-(5-methyl-1-phenylpyrazole-3-carbonyl)amino]acetic acid
CID 119194677
3-[(5-methyl-1-phenylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
CID 119212253
N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-phenylpyridine-3-carboxamide
CID 112808581
N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methylpyrazol-1-yl)benzamide
CID 112832526
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-phenyltriazole-4-carboxamide
CID 110702370
N-[2-(diethylamino)ethyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 97099488
N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide
CID 110411925
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55757023
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 42938143
N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-phenylpyrazole-4-carboxamide
CID 134012568
6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid
CID 119179508

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-5-methyl-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-5-methyl-1-phenylpyrazole-3-carboxamide (CID 112830628) is N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-5-methyl-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-5-methyl-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-5-methyl-1-phenylpyrazole-3-carboxamide is CCN(CC)CCN(C(=O)c1cc(C)n(-c2ccccc2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-5-methyl-1-phenylpyrazole-3-carboxamide?
The InChIKey is PIROCXGACMHLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-4-23(5-2)12-13-24(19-11-14-29(27,28)16-19)21(26)20-15-17(3)25(22-20)18-9-7-6-8-10-18/h6-10,15,19H,4-5,11-14,16H2,1-3H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-5-methyl-1-phenylpyrazole-3-carboxamide?
N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-5-methyl-1-phenylpyrazole-3-carboxamide has a molecular weight of 418.56 g/mol, XLogP of 2.15, 8 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-(1,1-dioxothiolan-3-yl)-5-methyl-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 112830628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).