1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea

C19H16BrF3N4O2 — CID 11374796

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C19H16BrF3N4O2/c1-27-17(15(20)10-24-27)14-9-13(7-8-16(14)29-2)26-18(28)25-12-5-3-11(4-6-12)19(21,22)23/h3-10H,1-2H3,(H2,25,26,28)
InChIKeyPFXSDMITUDDRFI-UHFFFAOYSA-N
MW469.26 g/mol
LogP5.52
Rot. Bonds4

About 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 11374796) has the molecular formula C19H16BrF3N4O2 and a molecular weight of 469.26 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID11374796
Molecular FormulaC19H16BrF3N4O2
Molecular Weight469.26 g/mol
Exact Mass468.04
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C19H16BrF3N4O2/c1-27-17(15(20)10-24-27)14-9-13(7-8-16(14)29-2)26-18(28)25-12-5-3-11(4-6-12)19(21,22)23/h3-10H,1-2H3,(H2,25,26,28)
InChIKeyPFXSDMITUDDRFI-UHFFFAOYSA-N
XLogP5.52
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.26
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 11374796) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea is COc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1-c1c(Br)cnn1C.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is PFXSDMITUDDRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF3N4O2/c1-27-17(15(20)10-24-27)14-9-13(7-8-16(14)29-2)26-18(28)25-12-5-3-11(4-6-12)19(21,22)23/h3-10H,1-2H3,(H2,25,26,28).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 469.26 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11374796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).