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

C19H20F3N5O2 — CID 174190300

IUPAC6-[4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid
SMILESO=C(O)NCCCCCCn1cc(-c2nc3ccccc3nc2C(F)(F)F)cn1
InChIInChI=1S/C19H20F3N5O2/c20-19(21,22)17-16(25-14-7-3-4-8-15(14)26-17)13-11-24-27(12-13)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)
InChIKeyLRQFVAMNQGDSIQ-UHFFFAOYSA-N
MW407.40 g/mol
LogP4.34
Rot. Bonds8

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

6-[4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid (PubChem CID 174190300) has the molecular formula C19H20F3N5O2 and a molecular weight of 407.40 g/mol. Its IUPAC name is 6-[4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid.

Molecular Properties

Compound Name6-[4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid
PubChem CID174190300
Molecular FormulaC19H20F3N5O2
Molecular Weight407.40 g/mol
Exact Mass407.16
IUPAC Name6-[4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid
SMILESO=C(O)NCCCCCCn1cc(-c2nc3ccccc3nc2C(F)(F)F)cn1
InChIInChI=1S/C19H20F3N5O2/c20-19(21,22)17-16(25-14-7-3-4-8-15(14)26-17)13-11-24-27(12-13)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)
InChIKeyLRQFVAMNQGDSIQ-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid?
The IUPAC name of 6-[4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid (CID 174190300) is 6-[4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid.
What is the SMILES notation for 6-[4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid?
The canonical SMILES for 6-[4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid is O=C(O)NCCCCCCn1cc(-c2nc3ccccc3nc2C(F)(F)F)cn1.
What is the InChIKey of 6-[4-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid?
The InChIKey is LRQFVAMNQGDSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O2/c20-19(21,22)17-16(25-14-7-3-4-8-15(14)26-17)13-11-24-27(12-13)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-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid?
6-[4-[3-(trifluoromethyl)quinoxalin-2-yl]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-[3-(trifluoromethyl)quinoxalin-2-yl]pyrazol-1-yl]hexylcarbamic acid is sourced from PubChem (CID 174190300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).