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

C23H16Cl2F3N5O2 — CID 118449887

IUPAC1-[4-[[5-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c(Cl)cn2)cn1
InChIInChI=1S/C23H16Cl2F3N5O2/c1-33-12-13(10-30-33)20-9-21(19(25)11-29-20)35-16-5-2-14(3-6-16)31-22(34)32-15-4-7-18(24)17(8-15)23(26,27)28/h2-12H,1H3,(H2,31,32,34)
InChIKeyVANXRLOHEUCDAT-UHFFFAOYSA-N
MW522.31 g/mol
LogP7.24
Rot. Bonds5

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

1-[4-[[5-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 118449887) has the molecular formula C23H16Cl2F3N5O2 and a molecular weight of 522.31 g/mol. Its IUPAC name is 1-[4-[[5-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[5-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID118449887
Molecular FormulaC23H16Cl2F3N5O2
Molecular Weight522.31 g/mol
Exact Mass521.06
IUPAC Name1-[4-[[5-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c(Cl)cn2)cn1
InChIInChI=1S/C23H16Cl2F3N5O2/c1-33-12-13(10-30-33)20-9-21(19(25)11-29-20)35-16-5-2-14(3-6-16)31-22(34)32-15-4-7-18(24)17(8-15)23(26,27)28/h2-12H,1H3,(H2,31,32,34)
InChIKeyVANXRLOHEUCDAT-UHFFFAOYSA-N
XLogP7.24
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.31
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-(2-morpholinoethoxy)phenyl)-3-(2,4-difluorophenyl)urea
CID 44555382
1-(3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-(2-morpholinoethoxy)phenyl)-3-(4-chlorophenyl)urea
CID 45486656
1-(4-chlorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-morpholinoethoxy)phenyl)urea
CID 45486677
1-(3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)-3-(4-chlorophenyl)urea
CID 45486714
1-(4-chlorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(piperidin-1-yl)ethoxy)phenyl)urea
CID 45486715
1-(4-chlorophenyl)-3-(4-(2-(4-methoxypiperidin-1-yl)ethoxy)-3-(1-methyl-1H-pyrazol-5-yl)phenyl)urea
CID 45486716
1-(4-chlorophenyl)-3-(3-(1-methyl-1H-pyrazol-5-yl)-4-(2-(2-methylpiperidin-1-yl)ethoxy)phenyl)urea
CID 45486725
1-(3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-4-(2-morpholinoethoxy)phenyl)-3-(3,5-difluorophenyl)urea
CID 45486733
1-(3-Chloro-2-ethoxy-6-methylpyridin-4-yl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377874
1-(4-chlorophenyl)-3-(4-(3-(diethylamino)propoxy)-3-(1-methyl-1H-pyrazol-5-yl)phenyl)urea
CID 45486708
1-{2-[2-(2-chloro-phenyl)-5-methyl-2H-pyrazol-3-yloxy]-pyridin-3-yl}-3-(4-trifluoromethoxy-phenyl)-urea
CID 24959759
N-[[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 45378043

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[5-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 118449887) is 1-[4-[[5-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[5-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[5-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c(Cl)cn2)cn1.
What is the InChIKey of 1-[4-[[5-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is VANXRLOHEUCDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F3N5O2/c1-33-12-13(10-30-33)20-9-21(19(25)11-29-20)35-16-5-2-14(3-6-16)31-22(34)32-15-4-7-18(24)17(8-15)23(26,27)28/h2-12H,1H3,(H2,31,32,34).
What are the key properties of 1-[4-[[5-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[4-[[5-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 522.31 g/mol, XLogP of 7.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118449887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).