2-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]acetic acid

C19H26F3N3O4 — CID 70992895

IUPAC2-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]acetic acid
SMILESCC(NC(=O)c1cnn(CC(=O)O)c1OCC(F)(F)F)C1CC2CCCC(C2)C1
InChIInChI=1S/C19H26F3N3O4/c1-11(14-6-12-3-2-4-13(5-12)7-14)24-17(28)15-8-23-25(9-16(26)27)18(15)29-10-19(20,21)22/h8,11-14H,2-7,9-10H2,1H3,(H,24,28)(H,26,27)
InChIKeyYJEBSYKWGRGOEL-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.24
Rot. Bonds7

About 2-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]acetic acid

2-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]acetic acid (PubChem CID 70992895) has the molecular formula C19H26F3N3O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]acetic acid
PubChem CID70992895
Molecular FormulaC19H26F3N3O4
Molecular Weight417.43 g/mol
Exact Mass417.19
IUPAC Name2-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]acetic acid
SMILESCC(NC(=O)c1cnn(CC(=O)O)c1OCC(F)(F)F)C1CC2CCCC(C2)C1
InChIInChI=1S/C19H26F3N3O4/c1-11(14-6-12-3-2-4-13(5-12)7-14)24-17(28)15-8-23-25(9-16(26)27)18(15)29-10-19(20,21)22/h8,11-14H,2-7,9-10H2,1H3,(H,24,28)(H,26,27)
InChIKeyYJEBSYKWGRGOEL-UHFFFAOYSA-N
XLogP3.24
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]acetic acid (CID 70992895) is 2-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]acetic acid is CC(NC(=O)c1cnn(CC(=O)O)c1OCC(F)(F)F)C1CC2CCCC(C2)C1.
What is the InChIKey of 2-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]acetic acid?
The InChIKey is YJEBSYKWGRGOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O4/c1-11(14-6-12-3-2-4-13(5-12)7-14)24-17(28)15-8-23-25(9-16(26)27)18(15)29-10-19(20,21)22/h8,11-14H,2-7,9-10H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 2-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]acetic acid?
2-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]acetic acid has a molecular weight of 417.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2,2,2-trifluoroethoxy)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 70992895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).