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

C26H20BrClF3N3O2 — CID 19852159

IUPACN-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide
SMILESCC(=O)N(C(=O)N1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C26H20BrClF3N3O2/c1-16(35)34(20-11-9-19(27)10-12-20)24(36)33-15-25(2,18-6-4-3-5-7-18)23(32-33)17-8-13-21(22(28)14-17)26(29,30)31/h3-14H,15H2,1-2H3
InChIKeyIPTPUPGZUHWTLE-UHFFFAOYSA-N
MW578.82 g/mol
LogP7.27
Rot. Bonds3

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

N-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide (PubChem CID 19852159) has the molecular formula C26H20BrClF3N3O2 and a molecular weight of 578.82 g/mol. Its IUPAC name is N-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound NameN-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide
PubChem CID19852159
Molecular FormulaC26H20BrClF3N3O2
Molecular Weight578.82 g/mol
Exact Mass577.04
IUPAC NameN-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide
SMILESCC(=O)N(C(=O)N1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C26H20BrClF3N3O2/c1-16(35)34(20-11-9-19(27)10-12-20)24(36)33-15-25(2,18-6-4-3-5-7-18)23(32-33)17-8-13-21(22(28)14-17)26(29,30)31/h3-14H,15H2,1-2H3
InChIKeyIPTPUPGZUHWTLE-UHFFFAOYSA-N
XLogP7.27
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.82
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide?
The IUPAC name of N-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide (CID 19852159) is N-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide.
What is the SMILES notation for N-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide?
The canonical SMILES for N-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide is CC(=O)N(C(=O)N1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1.
What is the InChIKey of N-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide?
The InChIKey is IPTPUPGZUHWTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrClF3N3O2/c1-16(35)34(20-11-9-19(27)10-12-20)24(36)33-15-25(2,18-6-4-3-5-7-18)23(32-33)17-8-13-21(22(28)14-17)26(29,30)31/h3-14H,15H2,1-2H3.
What are the key properties of N-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide?
N-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide has a molecular weight of 578.82 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).