6-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]hexylcarbamic acid

C19H20F3N5O2 — CID 174190260

IUPAC6-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]hexylcarbamic acid
SMILESO=C(O)NCCCCCCn1cc(-c2cnc3ccccc3n2)c(C(F)(F)F)n1
InChIInChI=1S/C19H20F3N5O2/c20-19(21,22)17-13(16-11-24-14-7-3-4-8-15(14)25-16)12-27(26-17)10-6-2-1-5-9-23-18(28)29/h3-4,7-8,11-12,23H,1-2,5-6,9-10H2,(H,28,29)
InChIKeyBUBUOKKKUAOFBH-UHFFFAOYSA-N
MW407.40 g/mol
LogP4.34
Rot. Bonds8

About 6-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]hexylcarbamic acid

6-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]hexylcarbamic acid (PubChem CID 174190260) has the molecular formula C19H20F3N5O2 and a molecular weight of 407.40 g/mol. Its IUPAC name is 6-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]hexylcarbamic acid.

Molecular Properties

Compound Name6-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]hexylcarbamic acid
PubChem CID174190260
Molecular FormulaC19H20F3N5O2
Molecular Weight407.40 g/mol
Exact Mass407.16
IUPAC Name6-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]hexylcarbamic acid
SMILESO=C(O)NCCCCCCn1cc(-c2cnc3ccccc3n2)c(C(F)(F)F)n1
InChIInChI=1S/C19H20F3N5O2/c20-19(21,22)17-13(16-11-24-14-7-3-4-8-15(14)25-16)12-27(26-17)10-6-2-1-5-9-23-18(28)29/h3-4,7-8,11-12,23H,1-2,5-6,9-10H2,(H,28,29)
InChIKeyBUBUOKKKUAOFBH-UHFFFAOYSA-N
XLogP4.34
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]hexylcarbamic acid?
The IUPAC name of 6-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]hexylcarbamic acid (CID 174190260) is 6-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]hexylcarbamic acid.
What is the SMILES notation for 6-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]hexylcarbamic acid?
The canonical SMILES for 6-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]hexylcarbamic acid is O=C(O)NCCCCCCn1cc(-c2cnc3ccccc3n2)c(C(F)(F)F)n1.
What is the InChIKey of 6-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]hexylcarbamic acid?
The InChIKey is BUBUOKKKUAOFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O2/c20-19(21,22)17-13(16-11-24-14-7-3-4-8-15(14)25-16)12-27(26-17)10-6-2-1-5-9-23-18(28)29/h3-4,7-8,11-12,23H,1-2,5-6,9-10H2,(H,28,29).
What are the key properties of 6-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]hexylcarbamic acid?
6-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]hexylcarbamic acid has a molecular weight of 407.40 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-quinoxalin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]hexylcarbamic acid is sourced from PubChem (CID 174190260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).