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

C27H18Cl3N5O2 — CID 155530305

IUPAC1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H18Cl3N5O2/c28-18-10-17(11-22(36)12-18)26-23(16-6-8-31-9-7-16)15-35(34-26)21-3-1-2-19(13-21)32-27(37)33-20-4-5-24(29)25(30)14-20/h1-15,36H,(H2,32,33,37)
InChIKeyAUUOJSHGTBHBSQ-UHFFFAOYSA-N
MW550.83 g/mol
LogP7.91
Rot. Bonds5

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

1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 155530305) has the molecular formula C27H18Cl3N5O2 and a molecular weight of 550.83 g/mol. Its IUPAC name is 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea
PubChem CID155530305
Molecular FormulaC27H18Cl3N5O2
Molecular Weight550.83 g/mol
Exact Mass549.05
IUPAC Name1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea
SMILESO=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H18Cl3N5O2/c28-18-10-17(11-22(36)12-18)26-23(16-6-8-31-9-7-16)15-35(34-26)21-3-1-2-19(13-21)32-27(37)33-20-4-5-24(29)25(30)14-20/h1-15,36H,(H2,32,33,37)
InChIKeyAUUOJSHGTBHBSQ-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-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea (CID 155530305) is 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea is O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea?
The InChIKey is AUUOJSHGTBHBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl3N5O2/c28-18-10-17(11-22(36)12-18)26-23(16-6-8-31-9-7-16)15-35(34-26)21-3-1-2-19(13-21)32-27(37)33-20-4-5-24(29)25(30)14-20/h1-15,36H,(H2,32,33,37).
What are the key properties of 1-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea?
1-[3-[3-(3-chloro-5-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-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 155530305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).