N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

C16H18FN3O3S — CID 52532535

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESCCN(C(=O)c1cc(-c2ccc(F)cc2)n[nH]1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H18FN3O3S/c1-2-20(13-7-8-24(22,23)10-13)16(21)15-9-14(18-19-15)11-3-5-12(17)6-4-11/h3-6,9,13H,2,7-8,10H2,1H3,(H,18,19)/t13-/m1/s1
InChIKeyLCMMPQVLYDUXIN-CYBMUJFWSA-N
MW351.40 g/mol
LogP1.87
Rot. Bonds4

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 52532535) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID52532535
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESCCN(C(=O)c1cc(-c2ccc(F)cc2)n[nH]1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H18FN3O3S/c1-2-20(13-7-8-24(22,23)10-13)16(21)15-9-14(18-19-15)11-3-5-12(17)6-4-11/h3-6,9,13H,2,7-8,10H2,1H3,(H,18,19)/t13-/m1/s1
InChIKeyLCMMPQVLYDUXIN-CYBMUJFWSA-N
XLogP1.87
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 51114006
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(4-fluorophenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110392652
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
CID 108866926
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)butanamide
CID 110316535
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 55521667
5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide
CID 61112675
3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide
CID 61112481
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
CID 96574310
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7633122
N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethyl-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
CID 136696811
3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide
CID 60716770
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,4,6-trimethylbenzamide
CID 110761487

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (CID 52532535) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is CCN(C(=O)c1cc(-c2ccc(F)cc2)n[nH]1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is LCMMPQVLYDUXIN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-2-20(13-7-8-24(22,23)10-13)16(21)15-9-14(18-19-15)11-3-5-12(17)6-4-11/h3-6,9,13H,2,7-8,10H2,1H3,(H,18,19)/t13-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 351.40 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 52532535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).