3,4-dichloro-N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide

C27H17Cl3N4O2 — CID 155554372

About 3,4-dichloro-N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide

3,4-dichloro-N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide (PubChem CID 155554372) has the molecular formula C27H17Cl3N4O2 and a molecular weight of 535.82 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide
• PubChem CID: 155554372
• Molecular Formula: C27H17Cl3N4O2
• Molecular Weight: 535.82 g/mol
• Exact Mass: 534.04
• IUPAC Name: 3,4-dichloro-N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide
• SMILES: O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H17Cl3N4O2/c28-19-10-18(11-22(35)13-19)26-23(16-6-8-31-9-7-16)15-34(33-26)21-3-1-2-20(14-21)32-27(36)17-4-5-24(29)25(30)12-17/h1-15,35H,(H,32,36)
• InChIKey: MDHTXSBKDHMUEA-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.82
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide (CID 155554372) is 3,4-dichloro-N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide is O=C(Nc1cccc(-n2cc(-c3ccncc3)c(-c3cc(O)cc(Cl)c3)n2)c1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3,4-dichloro-N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide?

The InChIKey is MDHTXSBKDHMUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl3N4O2/c28-19-10-18(11-22(35)13-19)26-23(16-6-8-31-9-7-16)15-34(33-26)21-3-1-2-20(14-21)32-27(36)17-4-5-24(29)25(30)12-17/h1-15,35H,(H,32,36).

What are the key properties of 3,4-dichloro-N-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide?

3,4-dichloro-N-[3-[3-(3-chloro-5-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-[3-[3-(3-chloro-5-hydroxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 155554372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).