1-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C19H14F6N4O2 — CID 11575887

IUPAC1-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C19H14F6N4O2/c1-29-15(8-9-26-29)14-10-13(6-7-16(14)31-19(23,24)25)28-17(30)27-12-4-2-11(3-5-12)18(20,21)22/h2-10H,1H3,(H2,27,28,30)
InChIKeyQXVITIFEEUQFMP-UHFFFAOYSA-N
MW444.34 g/mol
LogP5.65
Rot. Bonds4

About 1-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 11575887) has the molecular formula C19H14F6N4O2 and a molecular weight of 444.34 g/mol. Its IUPAC name is 1-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID11575887
Molecular FormulaC19H14F6N4O2
Molecular Weight444.34 g/mol
Exact Mass444.10
IUPAC Name1-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C19H14F6N4O2/c1-29-15(8-9-26-29)14-10-13(6-7-16(14)31-19(23,24)25)28-17(30)27-12-4-2-11(3-5-12)18(20,21)22/h2-10H,1H3,(H2,27,28,30)
InChIKeyQXVITIFEEUQFMP-UHFFFAOYSA-N
XLogP5.65
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.34
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 11683556
CID 11683556
CID 11405844
CID 11405844
CID 11154832
CID 11154832
CID 11247569
CID 11247569
CID 11258838
CID 11258838
CID 11283484
CID 11283484
CID 11294575
CID 11294575
CID 11363880
CID 11363880
CID 11374796
CID 11374796
CID 11429246
CID 11429246
CID 11453346
CID 11453346
CID 11497283
CID 11497283

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 11575887) is 1-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is Cn1nccc1-c1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)ccc1OC(F)(F)F.
What is the InChIKey of 1-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is QXVITIFEEUQFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N4O2/c1-29-15(8-9-26-29)14-10-13(6-7-16(14)31-19(23,24)25)28-17(30)27-12-4-2-11(3-5-12)18(20,21)22/h2-10H,1H3,(H2,27,28,30).
What are the key properties of 1-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 444.34 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11575887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).