N-(1,1-dioxothiolan-3-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide

C16H18FN3O3S — CID 46589579

IUPACN-(1,1-dioxothiolan-3-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESCCc1c(C(=O)NC2CCS(=O)(=O)C2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O3S/c1-2-15-14(16(21)19-12-7-8-24(22,23)10-12)9-18-20(15)13-5-3-11(17)4-6-13/h3-6,9,12H,2,7-8,10H2,1H3,(H,19,21)
InChIKeyPXKAMRRWCQYIJU-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.49
Rot. Bonds4

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

N-(1,1-dioxothiolan-3-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 46589579) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide
PubChem CID46589579
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide
SMILESCCc1c(C(=O)NC2CCS(=O)(=O)C2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O3S/c1-2-15-14(16(21)19-12-7-8-24(22,23)10-12)9-18-20(15)13-5-3-11(17)4-6-13/h3-6,9,12H,2,7-8,10H2,1H3,(H,19,21)
InChIKeyPXKAMRRWCQYIJU-UHFFFAOYSA-N
XLogP1.49
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide (CID 46589579) is N-(1,1-dioxothiolan-3-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide is CCc1c(C(=O)NC2CCS(=O)(=O)C2)cnn1-c1ccc(F)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide?
The InChIKey is PXKAMRRWCQYIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-2-15-14(16(21)19-12-7-8-24(22,23)10-12)9-18-20(15)13-5-3-11(17)4-6-13/h3-6,9,12H,2,7-8,10H2,1H3,(H,19,21).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide has a molecular weight of 351.40 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46589579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).