3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]pyrazole-5-carboxamide

C17H13BrCl3N5O2 — CID 163577544

About 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]pyrazole-5-carboxamide

3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]pyrazole-5-carboxamide (PubChem CID 163577544) has the molecular formula C17H13BrCl3N5O2 and a molecular weight of 505.59 g/mol. Its IUPAC name is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]pyrazole-5-carboxamide
• PubChem CID: 163577544
• Molecular Formula: C17H13BrCl3N5O2
• Molecular Weight: 505.59 g/mol
• Exact Mass: 502.93
• IUPAC Name: 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]pyrazole-5-carboxamide
• SMILES: CNC(O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C17H13BrCl3N5O2/c1-22-16(27)9-5-8(19)6-11(21)14(9)24-17(28)12-7-13(18)25-26(12)15-10(20)3-2-4-23-15/h2-7,16,22,27H,1H3,(H,24,28)
• InChIKey: GEUMPFUNVWIALC-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 92.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]pyrazole-5-carboxamide?

The IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]pyrazole-5-carboxamide (CID 163577544) is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]pyrazole-5-carboxamide.

What is the SMILES notation for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]pyrazole-5-carboxamide?

The canonical SMILES for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]pyrazole-5-carboxamide is CNC(O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

What is the InChIKey of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]pyrazole-5-carboxamide?

The InChIKey is GEUMPFUNVWIALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrCl3N5O2/c1-22-16(27)9-5-8(19)6-11(21)14(9)24-17(28)12-7-13(18)25-26(12)15-10(20)3-2-4-23-15/h2-7,16,22,27H,1H3,(H,24,28).

What are the key properties of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]pyrazole-5-carboxamide?

3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]pyrazole-5-carboxamide has a molecular weight of 505.59 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 163577544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).