N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide

C20H16Cl2F3N3O2 — CID 19398919

About N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide

N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide (PubChem CID 19398919) has the molecular formula C20H16Cl2F3N3O2 and a molecular weight of 458.27 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
• PubChem CID: 19398919
• Molecular Formula: C20H16Cl2F3N3O2
• Molecular Weight: 458.27 g/mol
• Exact Mass: 457.06
• IUPAC Name: N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
• SMILES: O=C(Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1)c1cccc(COCC(F)(F)F)c1
• InChI: InChI=1S/C20H16Cl2F3N3O2/c21-16-5-4-13(9-17(16)22)10-28-7-6-18(27-28)26-19(29)15-3-1-2-14(8-15)11-30-12-20(23,24)25/h1-9H,10-12H2,(H,26,27,29)
• InChIKey: QTOIBSBFLJLNFV-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.27
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?

The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide (CID 19398919) is N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide.

What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?

The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide is O=C(Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1)c1cccc(COCC(F)(F)F)c1.

What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?

The InChIKey is QTOIBSBFLJLNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O2/c21-16-5-4-13(9-17(16)22)10-28-7-6-18(27-28)26-19(29)15-3-1-2-14(8-15)11-30-12-20(23,24)25/h1-9H,10-12H2,(H,26,27,29).

What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?

N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide has a molecular weight of 458.27 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide is sourced from PubChem (CID 19398919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).