3-[[4-(5-carbamoylthiophen-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoic acid

C17H11F4N3O3S — CID 176915048

IUPAC3-[[4-(5-carbamoylthiophen-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoic acid
SMILESNC(=O)c1ccc(-c2cn(Cc3cccc(C(=O)O)c3F)nc2C(F)(F)F)s1
InChIInChI=1S/C17H11F4N3O3S/c18-13-8(2-1-3-9(13)16(26)27)6-24-7-10(14(23-24)17(19,20)21)11-4-5-12(28-11)15(22)25/h1-5,7H,6H2,(H2,22,25)(H,26,27)
InChIKeyGRONXFSGUDBKFF-UHFFFAOYSA-N
MW413.35 g/mol
LogP3.61
Rot. Bonds5

About 3-[[4-(5-carbamoylthiophen-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoic acid

3-[[4-(5-carbamoylthiophen-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 176915048) has the molecular formula C17H11F4N3O3S and a molecular weight of 413.35 g/mol. Its IUPAC name is 3-[[4-(5-carbamoylthiophen-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[4-(5-carbamoylthiophen-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID176915048
Molecular FormulaC17H11F4N3O3S
Molecular Weight413.35 g/mol
Exact Mass413.05
IUPAC Name3-[[4-(5-carbamoylthiophen-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoic acid
SMILESNC(=O)c1ccc(-c2cn(Cc3cccc(C(=O)O)c3F)nc2C(F)(F)F)s1
InChIInChI=1S/C17H11F4N3O3S/c18-13-8(2-1-3-9(13)16(26)27)6-24-7-10(14(23-24)17(19,20)21)11-4-5-12(28-11)15(22)25/h1-5,7H,6H2,(H2,22,25)(H,26,27)
InChIKeyGRONXFSGUDBKFF-UHFFFAOYSA-N
XLogP3.61
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-carbamoylthiophen-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[[4-(5-carbamoylthiophen-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoic acid (CID 176915048) is 3-[[4-(5-carbamoylthiophen-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[[4-(5-carbamoylthiophen-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[[4-(5-carbamoylthiophen-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoic acid is NC(=O)c1ccc(-c2cn(Cc3cccc(C(=O)O)c3F)nc2C(F)(F)F)s1.
What is the InChIKey of 3-[[4-(5-carbamoylthiophen-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is GRONXFSGUDBKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N3O3S/c18-13-8(2-1-3-9(13)16(26)27)6-24-7-10(14(23-24)17(19,20)21)11-4-5-12(28-11)15(22)25/h1-5,7H,6H2,(H2,22,25)(H,26,27).
What are the key properties of 3-[[4-(5-carbamoylthiophen-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoic acid?
3-[[4-(5-carbamoylthiophen-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 413.35 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-carbamoylthiophen-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 176915048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).