N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-dichloro-3,5-dinitrobenzamide

C18H7Cl2F6N5O5 — CID 57436880

About N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-dichloro-3,5-dinitrobenzamide

N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-dichloro-3,5-dinitrobenzamide (PubChem CID 57436880) has the molecular formula C18H7Cl2F6N5O5 and a molecular weight of 558.18 g/mol. Its IUPAC name is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-dichloro-3,5-dinitrobenzamide.

Molecular Properties

• Compound Name: N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-dichloro-3,5-dinitrobenzamide
• PubChem CID: 57436880
• Molecular Formula: C18H7Cl2F6N5O5
• Molecular Weight: 558.18 g/mol
• Exact Mass: 556.97
• IUPAC Name: N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-dichloro-3,5-dinitrobenzamide
• SMILES: O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl
• InChI: InChI=1S/C18H7Cl2F6N5O5/c19-13-9(5-10(30(33)34)14(20)15(13)31(35)36)16(32)27-7-1-3-8(4-2-7)29-12(18(24,25)26)6-11(28-29)17(21,22)23/h1-6H,(H,27,32)
• InChIKey: OFWFNGGKXHNINI-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 133.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.18
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-dichloro-3,5-dinitrobenzamide?

The IUPAC name of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-dichloro-3,5-dinitrobenzamide (CID 57436880) is N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-dichloro-3,5-dinitrobenzamide.

What is the SMILES notation for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-dichloro-3,5-dinitrobenzamide?

The canonical SMILES for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-dichloro-3,5-dinitrobenzamide is O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Cl.

What is the InChIKey of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-dichloro-3,5-dinitrobenzamide?

The InChIKey is OFWFNGGKXHNINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7Cl2F6N5O5/c19-13-9(5-10(30(33)34)14(20)15(13)31(35)36)16(32)27-7-1-3-8(4-2-7)29-12(18(24,25)26)6-11(28-29)17(21,22)23/h1-6H,(H,27,32).

What are the key properties of N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-dichloro-3,5-dinitrobenzamide?

N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-dichloro-3,5-dinitrobenzamide has a molecular weight of 558.18 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2,4-dichloro-3,5-dinitrobenzamide is sourced from PubChem (CID 57436880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).