1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]urea

C22H15ClF3N5O2 — CID 122307737

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]urea
SMILESO=C(Nc1ccc(Oc2ccc(-n3cccc3)nn2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H15ClF3N5O2/c23-18-8-5-15(13-17(18)22(24,25)26)28-21(32)27-14-3-6-16(7-4-14)33-20-10-9-19(29-30-20)31-11-1-2-12-31/h1-13H,(H2,27,28,32)
InChIKeyXSAVOCPQYGDZEJ-UHFFFAOYSA-N
MW473.84 g/mol
LogP6.38
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]urea (PubChem CID 122307737) has the molecular formula C22H15ClF3N5O2 and a molecular weight of 473.84 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]urea
PubChem CID122307737
Molecular FormulaC22H15ClF3N5O2
Molecular Weight473.84 g/mol
Exact Mass473.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]urea
SMILESO=C(Nc1ccc(Oc2ccc(-n3cccc3)nn2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H15ClF3N5O2/c23-18-8-5-15(13-17(18)22(24,25)26)28-21(32)27-14-3-6-16(7-4-14)33-20-10-9-19(29-30-20)31-11-1-2-12-31/h1-13H,(H2,27,28,32)
InChIKeyXSAVOCPQYGDZEJ-UHFFFAOYSA-N
XLogP6.38
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.84
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dimethoxyphenyl)-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]urea
CID 122307713
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 58659336
N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]cyclopropanecarboxamide
CID 122307702
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
2,6-difluoro-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]benzamide
CID 122307665
1-(2-chlorophenyl)-3-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]urea
CID 122306214
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate
CID 19433252
1-[4-(4-chloropyrimidin-2-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 91587376
2-(4-fluorophenyl)-N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]acetamide
CID 122307695
N-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]pentanamide
CID 122307637
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-pyridin-4-yloxyphenyl)oxamide
CID 11476057
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122308965

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]urea (CID 122307737) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]urea is O=C(Nc1ccc(Oc2ccc(-n3cccc3)nn2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]urea?
The InChIKey is XSAVOCPQYGDZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N5O2/c23-18-8-5-15(13-17(18)22(24,25)26)28-21(32)27-14-3-6-16(7-4-14)33-20-10-9-19(29-30-20)31-11-1-2-12-31/h1-13H,(H2,27,28,32).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]urea has a molecular weight of 473.84 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)oxyphenyl]urea is sourced from PubChem (CID 122307737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).