N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-phenylpyrazole-4-carboxamide

C16H19N3O3S — CID 134012568

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-1-phenylpyrazole-4-carboxamide
SMILESCCN(C(=O)c1cnn(-c2ccccc2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19N3O3S/c1-2-18(15-8-9-23(21,22)12-15)16(20)13-10-17-19(11-13)14-6-4-3-5-7-14/h3-7,10-11,15H,2,8-9,12H2,1H3
InChIKeyIOHPXORKQDTFBD-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.52
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-phenylpyrazole-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-phenylpyrazole-4-carboxamide (PubChem CID 134012568) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-1-phenylpyrazole-4-carboxamide
PubChem CID134012568
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-1-phenylpyrazole-4-carboxamide
SMILESCCN(C(=O)c1cnn(-c2ccccc2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19N3O3S/c1-2-18(15-8-9-23(21,22)12-15)16(20)13-10-17-19(11-13)14-6-4-3-5-7-14/h3-7,10-11,15H,2,8-9,12H2,1H3
InChIKeyIOHPXORKQDTFBD-UHFFFAOYSA-N
XLogP1.52
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-1-phenylpyrazole-4-carboxamide
CID 38832303
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-phenyltriazole-4-carboxamide
CID 110702370
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-methyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 18152365
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylnaphthalene-2-carboxamide
CID 9245593
N-(2-bromoethyl)-N-cyclopropyl-1-phenylpyrazole-4-carboxamide
CID 80666261
1-[4-[[(3R)-1,1-dioxothiolan-3-yl]-ethylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
CID 125153525
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739
N-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide
CID 78798903
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-methylpyridine-2-carboxamide
CID 110697417
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-1-phenyltriazole-4-carboxamide
CID 78859501
6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-carboxamide
CID 109156279

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-phenylpyrazole-4-carboxamide (CID 134012568) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-phenylpyrazole-4-carboxamide is CCN(C(=O)c1cnn(-c2ccccc2)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is IOHPXORKQDTFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-2-18(15-8-9-23(21,22)12-15)16(20)13-10-17-19(11-13)14-6-4-3-5-7-14/h3-7,10-11,15H,2,8-9,12H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-phenylpyrazole-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 1.52, 4 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)-N-ethyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 134012568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).