4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide

C25H17Cl2F6N3O2 — CID 88626951

About 4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide

4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide (PubChem CID 88626951) has the molecular formula C25H17Cl2F6N3O2 and a molecular weight of 576.32 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
• PubChem CID: 88626951
• Molecular Formula: C25H17Cl2F6N3O2
• Molecular Weight: 576.32 g/mol
• Exact Mass: 575.06
• IUPAC Name: 4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
• SMILES: CC1(c2ccc(Cl)cc2)CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C25H17Cl2F6N3O2/c1-23(15-3-5-16(26)6-4-15)13-36(22(37)34-17-7-9-18(10-8-17)38-25(31,32)33)35-21(23)14-2-11-19(20(27)12-14)24(28,29)30/h2-12H,13H2,1H3,(H,34,37)
• InChIKey: LLWRJALKOMJAOC-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.32
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide?

The IUPAC name of 4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide (CID 88626951) is 4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide.

What is the SMILES notation for 4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide?

The canonical SMILES for 4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide is CC1(c2ccc(Cl)cc2)CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.

What is the InChIKey of 4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide?

The InChIKey is LLWRJALKOMJAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2F6N3O2/c1-23(15-3-5-16(26)6-4-15)13-36(22(37)34-17-7-9-18(10-8-17)38-25(31,32)33)35-21(23)14-2-11-19(20(27)12-14)24(28,29)30/h2-12H,13H2,1H3,(H,34,37).

What are the key properties of 4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide?

4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide has a molecular weight of 576.32 g/mol, XLogP of 8.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 88626951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).