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

C20H15BrF6N4O2 — CID 11656729

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C20H15BrF6N4O2/c1-31-17(15(21)9-28-31)14-8-12(3-4-16(14)33-2)29-18(32)30-13-6-10(19(22,23)24)5-11(7-13)20(25,26)27/h3-9H,1-2H3,(H2,29,30,32)
InChIKeyLGBYNYFPEYOEJE-UHFFFAOYSA-N
MW537.26 g/mol
LogP6.54
Rot. Bonds4

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea (PubChem CID 11656729) has the molecular formula C20H15BrF6N4O2 and a molecular weight of 537.26 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea
PubChem CID11656729
Molecular FormulaC20H15BrF6N4O2
Molecular Weight537.26 g/mol
Exact Mass536.03
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C20H15BrF6N4O2/c1-31-17(15(21)9-28-31)14-8-12(3-4-16(14)33-2)29-18(32)30-13-6-10(19(22,23)24)5-11(7-13)20(25,26)27/h3-9H,1-2H3,(H2,29,30,32)
InChIKeyLGBYNYFPEYOEJE-UHFFFAOYSA-N
XLogP6.54
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.26
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Nelotanserin
CID 11683556
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3,5-difluoro-phenyl)urea
CID 11154832
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-ethoxy-phenyl]-3-(4-Chloro-phenyl)-urea
CID 11166827
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-Chloro-phenyl)-urea
CID 11247569
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3-cyano-phenyl)-urea
CID 11258838
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-chloro-2-trifluoromethyl-phenyl)-urea
CID 11283484
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-bromo-phenyl)-urea
CID 11294575
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-isopropoxy-phenyl]-3-(4-Chloro-phenyl)-urea
CID 11328744
1-(3,5-Bis-trifluoromethyl-phenyl)-3-[3-(4-chloro-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-urea
CID 11363880
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-trifluoromethyl-phenyl)urea
CID 11374796
1-[3-(4-Chloro-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-Chloro-phenyl)-urea
CID 11429246
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(2,4-dichloro-phenyl)-urea
CID 11431347

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea (CID 11656729) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea is COc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-c1c(Br)cnn1C.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea?
The InChIKey is LGBYNYFPEYOEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF6N4O2/c1-31-17(15(21)9-28-31)14-8-12(3-4-16(14)33-2)29-18(32)30-13-6-10(19(22,23)24)5-11(7-13)20(25,26)27/h3-9H,1-2H3,(H2,29,30,32).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea has a molecular weight of 537.26 g/mol, XLogP of 6.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]urea is sourced from PubChem (CID 11656729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).