3,4-dichloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide

C27H17Cl3N4O2 — CID 56649574

IUPAC3,4-dichloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c(O)c3)n2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H17Cl3N4O2/c28-22-7-2-18(13-24(22)30)27(36)32-19-3-5-20(6-4-19)34-15-21(16-9-11-31-12-10-16)26(33-34)17-1-8-23(29)25(35)14-17/h1-15,35H,(H,32,36)
InChIKeyFUIJBKHVFIBTKM-UHFFFAOYSA-N
MW535.82 g/mol
LogP7.52
Rot. Bonds5

About 3,4-dichloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide

3,4-dichloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide (PubChem CID 56649574) has the molecular formula C27H17Cl3N4O2 and a molecular weight of 535.82 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide
PubChem CID56649574
Molecular FormulaC27H17Cl3N4O2
Molecular Weight535.82 g/mol
Exact Mass534.04
IUPAC Name3,4-dichloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c(O)c3)n2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H17Cl3N4O2/c28-22-7-2-18(13-24(22)30)27(36)32-19-3-5-20(6-4-19)34-15-21(16-9-11-31-12-10-16)26(33-34)17-1-8-23(29)25(35)14-17/h1-15,35H,(H,32,36)
InChIKeyFUIJBKHVFIBTKM-UHFFFAOYSA-N
XLogP7.52
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.82
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide (CID 56649574) is 3,4-dichloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide is O=C(Nc1ccc(-n2cc(-c3ccncc3)c(-c3ccc(Cl)c(O)c3)n2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide?
The InChIKey is FUIJBKHVFIBTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl3N4O2/c28-22-7-2-18(13-24(22)30)27(36)32-19-3-5-20(6-4-19)34-15-21(16-9-11-31-12-10-16)26(33-34)17-1-8-23(29)25(35)14-17/h1-15,35H,(H,32,36).
What are the key properties of 3,4-dichloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide?
3,4-dichloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide has a molecular weight of 535.82 g/mol, XLogP of 7.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[4-[3-(4-chloro-3-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 56649574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).