N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide

C21H19Cl3F3N5O — CID 19523743

About N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide

N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide (PubChem CID 19523743) has the molecular formula C21H19Cl3F3N5O and a molecular weight of 520.77 g/mol. Its IUPAC name is N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
• PubChem CID: 19523743
• Molecular Formula: C21H19Cl3F3N5O
• Molecular Weight: 520.77 g/mol
• Exact Mass: 519.06
• IUPAC Name: N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
• SMILES: O=C(Cn1nc(C(F)(F)F)c2c1CCCCC2)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Cl
• InChI: InChI=1S/C21H19Cl3F3N5O/c22-13-7-6-12(15(23)8-13)9-31-10-16(24)20(30-31)28-18(33)11-32-17-5-3-1-2-4-14(17)19(29-32)21(25,26)27/h6-8,10H,1-5,9,11H2,(H,28,30,33)
• InChIKey: NTWTUHIQVZICFL-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.77
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?

The IUPAC name of N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide (CID 19523743) is N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?

The canonical SMILES for N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide is O=C(Cn1nc(C(F)(F)F)c2c1CCCCC2)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Cl.

What is the InChIKey of N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?

The InChIKey is NTWTUHIQVZICFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3F3N5O/c22-13-7-6-12(15(23)8-13)9-31-10-16(24)20(30-31)28-18(33)11-32-17-5-3-1-2-4-14(17)19(29-32)21(25,26)27/h6-8,10H,1-5,9,11H2,(H,28,30,33).

What are the key properties of N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?

N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide has a molecular weight of 520.77 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 19523743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).