1-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea

C27H18Cl3N5O2 — CID 71739836

IUPAC1-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c(O)c3)n2)c1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H18Cl3N5O2/c28-22-7-5-19(14-24(22)30)33-27(37)32-18-2-1-3-20(13-18)35-15-21(16-8-10-31-11-9-16)26(34-35)17-4-6-23(29)25(36)12-17/h1-15,36H,(H2,32,33,37)
InChIKeyQUTMLLZVTGYXRA-UHFFFAOYSA-N
MW550.83 g/mol
LogP7.91
Rot. Bonds5

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

1-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 71739836) has the molecular formula C27H18Cl3N5O2 and a molecular weight of 550.83 g/mol. Its IUPAC name is 1-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea
PubChem CID71739836
Molecular FormulaC27H18Cl3N5O2
Molecular Weight550.83 g/mol
Exact Mass549.05
IUPAC Name1-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c(O)c3)n2)c1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H18Cl3N5O2/c28-22-7-5-19(14-24(22)30)33-27(37)32-18-2-1-3-20(13-18)35-15-21(16-8-10-31-11-9-16)26(34-35)17-4-6-23(29)25(36)12-17/h1-15,36H,(H2,32,33,37)
InChIKeyQUTMLLZVTGYXRA-UHFFFAOYSA-N
XLogP7.91
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.83
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea (CID 71739836) is 1-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea is O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c(O)c3)n2)c1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea?
The InChIKey is QUTMLLZVTGYXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl3N5O2/c28-22-7-5-19(14-24(22)30)33-27(37)32-18-2-1-3-20(13-18)35-15-21(16-8-10-31-11-9-16)26(34-35)17-4-6-23(29)25(36)12-17/h1-15,36H,(H2,32,33,37).
What are the key properties of 1-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea?
1-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 550.83 g/mol, XLogP of 7.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 71739836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).