1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea

C20H15F3N6O2 — CID 142602260

IUPAC1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea
SMILESCn1cc(-c2cnc3ccc(NC(=O)Nc4cccc(OC(F)(F)F)c4)cc3n2)cn1
InChIInChI=1S/C20H15F3N6O2/c1-29-11-12(9-25-29)18-10-24-16-6-5-14(8-17(16)28-18)27-19(30)26-13-3-2-4-15(7-13)31-20(21,22)23/h2-11H,1H3,(H2,26,27,30)
InChIKeyLMPPMXHSGKLVKI-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.57
Rot. Bonds4

About 1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea

1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea (PubChem CID 142602260) has the molecular formula C20H15F3N6O2 and a molecular weight of 428.37 g/mol. Its IUPAC name is 1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea
PubChem CID142602260
Molecular FormulaC20H15F3N6O2
Molecular Weight428.37 g/mol
Exact Mass428.12
IUPAC Name1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea
SMILESCn1cc(-c2cnc3ccc(NC(=O)Nc4cccc(OC(F)(F)F)c4)cc3n2)cn1
InChIInChI=1S/C20H15F3N6O2/c1-29-11-12(9-25-29)18-10-24-16-6-5-14(8-17(16)28-18)27-19(30)26-13-3-2-4-15(7-13)31-20(21,22)23/h2-11H,1H3,(H2,26,27,30)
InChIKeyLMPPMXHSGKLVKI-UHFFFAOYSA-N
XLogP4.57
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea (CID 142602260) is 1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea is Cn1cc(-c2cnc3ccc(NC(=O)Nc4cccc(OC(F)(F)F)c4)cc3n2)cn1.
What is the InChIKey of 1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea?
The InChIKey is LMPPMXHSGKLVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O2/c1-29-11-12(9-25-29)18-10-24-16-6-5-14(8-17(16)28-18)27-19(30)26-13-3-2-4-15(7-13)31-20(21,22)23/h2-11H,1H3,(H2,26,27,30).
What are the key properties of 1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea?
1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea has a molecular weight of 428.37 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-3-[3-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 142602260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).