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

C16H18FN3O3S — CID 52532536

IUPACN-[(3S)-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-/m0/s1
InChIKeyLCMMPQVLYDUXIN-ZDUSSCGKSA-N
MW351.40 g/mol
LogP1.87
Rot. Bonds4

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

N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 52532536) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID52532536
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC NameN-[(3S)-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-/m0/s1
InChIKeyLCMMPQVLYDUXIN-ZDUSSCGKSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (CID 52532536) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3S)-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-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is LCMMPQVLYDUXIN-ZDUSSCGKSA-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-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
N-[(3S)-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-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 52532536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).