1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazole-3-carboxylic acid

C18H14ClF3N4O4S — CID 23018859

IUPAC1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CCCC2C(F)(F)F)n(Cc2cc(-c3ccc(Cl)s3)on2)n1
InChIInChI=1S/C18H14ClF3N4O4S/c19-15-4-3-13(31-15)12-6-9(24-30-12)8-26-11(7-10(23-26)17(28)29)16(27)25-5-1-2-14(25)18(20,21)22/h3-4,6-7,14H,1-2,5,8H2,(H,28,29)
InChIKeyLQFHKAQQCYMJND-UHFFFAOYSA-N
MW474.85 g/mol
LogP4.17
Rot. Bonds5

About 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazole-3-carboxylic acid

1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 23018859) has the molecular formula C18H14ClF3N4O4S and a molecular weight of 474.85 g/mol. Its IUPAC name is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazole-3-carboxylic acid
PubChem CID23018859
Molecular FormulaC18H14ClF3N4O4S
Molecular Weight474.85 g/mol
Exact Mass474.04
IUPAC Name1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CCCC2C(F)(F)F)n(Cc2cc(-c3ccc(Cl)s3)on2)n1
InChIInChI=1S/C18H14ClF3N4O4S/c19-15-4-3-13(31-15)12-6-9(24-30-12)8-26-11(7-10(23-26)17(28)29)16(27)25-5-1-2-14(25)18(20,21)22/h3-4,6-7,14H,1-2,5,8H2,(H,28,29)
InChIKeyLQFHKAQQCYMJND-UHFFFAOYSA-N
XLogP4.17
TPSA101.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.85
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazole-3-carboxylic acid (CID 23018859) is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazole-3-carboxylic acid is O=C(O)c1cc(C(=O)N2CCCC2C(F)(F)F)n(Cc2cc(-c3ccc(Cl)s3)on2)n1.
What is the InChIKey of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is LQFHKAQQCYMJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O4S/c19-15-4-3-13(31-15)12-6-9(24-30-12)8-26-11(7-10(23-26)17(28)29)16(27)25-5-1-2-14(25)18(20,21)22/h3-4,6-7,14H,1-2,5,8H2,(H,28,29).
What are the key properties of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazole-3-carboxylic acid?
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 474.85 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 23018859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).