1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea

C19H15BrClF3N4O2 — CID 11283484

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1-c1c(Br)cnn1C
InChIInChI=1S/C19H15BrClF3N4O2/c1-28-17(14(20)9-25-28)12-8-11(4-6-16(12)30-2)26-18(29)27-15-5-3-10(21)7-13(15)19(22,23)24/h3-9H,1-2H3,(H2,26,27,29)
InChIKeyFYBKVSDLSUOGGI-UHFFFAOYSA-N
MW503.71 g/mol
LogP6.17
Rot. Bonds4

About 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea (PubChem CID 11283484) has the molecular formula C19H15BrClF3N4O2 and a molecular weight of 503.71 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
PubChem CID11283484
Molecular FormulaC19H15BrClF3N4O2
Molecular Weight503.71 g/mol
Exact Mass502.00
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1-c1c(Br)cnn1C
InChIInChI=1S/C19H15BrClF3N4O2/c1-28-17(14(20)9-25-28)12-8-11(4-6-16(12)30-2)26-18(29)27-15-5-3-10(21)7-13(15)19(22,23)24/h3-9H,1-2H3,(H2,26,27,29)
InChIKeyFYBKVSDLSUOGGI-UHFFFAOYSA-N
XLogP6.17
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.71
LogP ≤ 56.17
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-chloro-2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea (CID 11283484) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea is COc1ccc(NC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1-c1c(Br)cnn1C.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?
The InChIKey is FYBKVSDLSUOGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClF3N4O2/c1-28-17(14(20)9-25-28)12-8-11(4-6-16(12)30-2)26-18(29)27-15-5-3-10(21)7-13(15)19(22,23)24/h3-9H,1-2H3,(H2,26,27,29).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea has a molecular weight of 503.71 g/mol, XLogP of 6.17, 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-chloro-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11283484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).