2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid

C19H14Cl2F3N3O3S — CID 46183893

IUPAC2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid
SMILESCn1nc(C(F)(F)F)cc1-c1csc(NC(=O)CCc2c(Cl)cccc2Cl)c1C(=O)O
InChIInChI=1S/C19H14Cl2F3N3O3S/c1-27-13(7-14(26-27)19(22,23)24)10-8-31-17(16(10)18(29)30)25-15(28)6-5-9-11(20)3-2-4-12(9)21/h2-4,7-8H,5-6H2,1H3,(H,25,28)(H,29,30)
InChIKeyBWZJCAMBKRJJAU-UHFFFAOYSA-N
MW492.31 g/mol
LogP5.74
Rot. Bonds6

About 2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid

2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid (PubChem CID 46183893) has the molecular formula C19H14Cl2F3N3O3S and a molecular weight of 492.31 g/mol. Its IUPAC name is 2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid
PubChem CID46183893
Molecular FormulaC19H14Cl2F3N3O3S
Molecular Weight492.31 g/mol
Exact Mass491.01
IUPAC Name2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid
SMILESCn1nc(C(F)(F)F)cc1-c1csc(NC(=O)CCc2c(Cl)cccc2Cl)c1C(=O)O
InChIInChI=1S/C19H14Cl2F3N3O3S/c1-27-13(7-14(26-27)19(22,23)24)10-8-31-17(16(10)18(29)30)25-15(28)6-5-9-11(20)3-2-4-12(9)21/h2-4,7-8H,5-6H2,1H3,(H,25,28)(H,29,30)
InChIKeyBWZJCAMBKRJJAU-UHFFFAOYSA-N
XLogP5.74
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.31
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid (CID 46183893) is 2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid is Cn1nc(C(F)(F)F)cc1-c1csc(NC(=O)CCc2c(Cl)cccc2Cl)c1C(=O)O.
What is the InChIKey of 2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid?
The InChIKey is BWZJCAMBKRJJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N3O3S/c1-27-13(7-14(26-27)19(22,23)24)10-8-31-17(16(10)18(29)30)25-15(28)6-5-9-11(20)3-2-4-12(9)21/h2-4,7-8H,5-6H2,1H3,(H,25,28)(H,29,30).
What are the key properties of 2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid?
2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid has a molecular weight of 492.31 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 46183893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).