1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C28H18Cl2F3N5O2 — CID 155514455

IUPAC1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H18Cl2F3N5O2/c29-18-10-17(11-22(39)12-18)26-23(16-6-8-34-9-7-16)15-38(37-26)21-3-1-2-19(13-21)35-27(40)36-20-4-5-25(30)24(14-20)28(31,32)33/h1-15,39H,(H2,35,36,40)
InChIKeyLLSXAYJFXULHJA-UHFFFAOYSA-N
MW584.39 g/mol
LogP8.28
Rot. Bonds5

About 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 155514455) has the molecular formula C28H18Cl2F3N5O2 and a molecular weight of 584.39 g/mol. Its IUPAC name is 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID155514455
Molecular FormulaC28H18Cl2F3N5O2
Molecular Weight584.39 g/mol
Exact Mass583.08
IUPAC Name1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C28H18Cl2F3N5O2/c29-18-10-17(11-22(39)12-18)26-23(16-6-8-34-9-7-16)15-38(37-26)21-3-1-2-19(13-21)35-27(40)36-20-4-5-25(30)24(14-20)28(31,32)33/h1-15,39H,(H2,35,36,40)
InChIKeyLLSXAYJFXULHJA-UHFFFAOYSA-N
XLogP8.28
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.39
LogP ≤ 58.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 155514455) is 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is LLSXAYJFXULHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2F3N5O2/c29-18-10-17(11-22(39)12-18)26-23(16-6-8-34-9-7-16)15-38(37-26)21-3-1-2-19(13-21)35-27(40)36-20-4-5-25(30)24(14-20)28(31,32)33/h1-15,39H,(H2,35,36,40).
What are the key properties of 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 584.39 g/mol, XLogP of 8.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 155514455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).