N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C14H16F3N5O3S — CID 75869960

IUPACN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1cc(NC(=O)Cn2ccc(C(F)(F)F)n2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C14H16F3N5O3S/c1-9-6-12(22(19-9)10-3-5-26(24,25)8-10)18-13(23)7-21-4-2-11(20-21)14(15,16)17/h2,4,6,10H,3,5,7-8H2,1H3,(H,18,23)
InChIKeyBOEQKIJEPXROPK-UHFFFAOYSA-N
MW391.38 g/mol
LogP1.41
Rot. Bonds4

About N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 75869960) has the molecular formula C14H16F3N5O3S and a molecular weight of 391.38 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID75869960
Molecular FormulaC14H16F3N5O3S
Molecular Weight391.38 g/mol
Exact Mass391.09
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1cc(NC(=O)Cn2ccc(C(F)(F)F)n2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C14H16F3N5O3S/c1-9-6-12(22(19-9)10-3-5-26(24,25)8-10)18-13(23)7-21-4-2-11(20-21)14(15,16)17/h2,4,6,10H,3,5,7-8H2,1H3,(H,18,23)
InChIKeyBOEQKIJEPXROPK-UHFFFAOYSA-N
XLogP1.41
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 75869960) is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is Cc1cc(NC(=O)Cn2ccc(C(F)(F)F)n2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is BOEQKIJEPXROPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O3S/c1-9-6-12(22(19-9)10-3-5-26(24,25)8-10)18-13(23)7-21-4-2-11(20-21)14(15,16)17/h2,4,6,10H,3,5,7-8H2,1H3,(H,18,23).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 391.38 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 75869960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).