3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(4-methylphenoxy)phenyl]pyrazole-5-carboxamide

C23H15BrClF3N4O2 — CID 141333802

About 3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(4-methylphenoxy)phenyl]pyrazole-5-carboxamide

3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(4-methylphenoxy)phenyl]pyrazole-5-carboxamide (PubChem CID 141333802) has the molecular formula C23H15BrClF3N4O2 and a molecular weight of 551.75 g/mol. Its IUPAC name is 3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(4-methylphenoxy)phenyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(4-methylphenoxy)phenyl]pyrazole-5-carboxamide
• PubChem CID: 141333802
• Molecular Formula: C23H15BrClF3N4O2
• Molecular Weight: 551.75 g/mol
• Exact Mass: 550.00
• IUPAC Name: 3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(4-methylphenoxy)phenyl]pyrazole-5-carboxamide
• SMILES: Cc1ccc(Oc2ccc(NC(=O)c3cc(Br)nn3-c3ncc(C(F)(F)F)cc3Cl)cc2)cc1
• InChI: InChI=1S/C23H15BrClF3N4O2/c1-13-2-6-16(7-3-13)34-17-8-4-15(5-9-17)30-22(33)19-11-20(24)31-32(19)21-18(25)10-14(12-29-21)23(26,27)28/h2-12H,1H3,(H,30,33)
• InChIKey: DMEWRPYHXHNADD-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.75
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(4-methylphenoxy)phenyl]pyrazole-5-carboxamide?

The IUPAC name of 3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(4-methylphenoxy)phenyl]pyrazole-5-carboxamide (CID 141333802) is 3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(4-methylphenoxy)phenyl]pyrazole-5-carboxamide.

What is the SMILES notation for 3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(4-methylphenoxy)phenyl]pyrazole-5-carboxamide?

The canonical SMILES for 3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(4-methylphenoxy)phenyl]pyrazole-5-carboxamide is Cc1ccc(Oc2ccc(NC(=O)c3cc(Br)nn3-c3ncc(C(F)(F)F)cc3Cl)cc2)cc1.

What is the InChIKey of 3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(4-methylphenoxy)phenyl]pyrazole-5-carboxamide?

The InChIKey is DMEWRPYHXHNADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrClF3N4O2/c1-13-2-6-16(7-3-13)34-17-8-4-15(5-9-17)30-22(33)19-11-20(24)31-32(19)21-18(25)10-14(12-29-21)23(26,27)28/h2-12H,1H3,(H,30,33).

What are the key properties of 3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(4-methylphenoxy)phenyl]pyrazole-5-carboxamide?

3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(4-methylphenoxy)phenyl]pyrazole-5-carboxamide has a molecular weight of 551.75 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(4-methylphenoxy)phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 141333802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).