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

C25H20BrClF3N3O2 — CID 19852083

IUPACN-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methoxymethyl)-4-phenyl-3H-pyrazole-2-carboxamide
SMILESCOCC1(c2ccccc2)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H20BrClF3N3O2/c1-35-15-24(17-5-3-2-4-6-17)14-33(23(34)31-19-10-8-18(26)9-11-19)32-22(24)16-7-12-20(21(27)13-16)25(28,29)30/h2-13H,14-15H2,1H3,(H,31,34)
InChIKeyGTFSWZNUDPUDRQ-UHFFFAOYSA-N
MW566.81 g/mol
LogP6.96
Rot. Bonds5

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

N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methoxymethyl)-4-phenyl-3H-pyrazole-2-carboxamide (PubChem CID 19852083) has the molecular formula C25H20BrClF3N3O2 and a molecular weight of 566.81 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methoxymethyl)-4-phenyl-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methoxymethyl)-4-phenyl-3H-pyrazole-2-carboxamide
PubChem CID19852083
Molecular FormulaC25H20BrClF3N3O2
Molecular Weight566.81 g/mol
Exact Mass565.04
IUPAC NameN-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methoxymethyl)-4-phenyl-3H-pyrazole-2-carboxamide
SMILESCOCC1(c2ccccc2)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H20BrClF3N3O2/c1-35-15-24(17-5-3-2-4-6-17)14-33(23(34)31-19-10-8-18(26)9-11-19)32-22(24)16-7-12-20(21(27)13-16)25(28,29)30/h2-13H,14-15H2,1H3,(H,31,34)
InChIKeyGTFSWZNUDPUDRQ-UHFFFAOYSA-N
XLogP6.96
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.81
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methoxymethyl)-4-phenyl-3H-pyrazole-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methoxymethyl)-4-phenyl-3H-pyrazole-2-carboxamide (CID 19852083) is N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methoxymethyl)-4-phenyl-3H-pyrazole-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methoxymethyl)-4-phenyl-3H-pyrazole-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methoxymethyl)-4-phenyl-3H-pyrazole-2-carboxamide is COCC1(c2ccccc2)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methoxymethyl)-4-phenyl-3H-pyrazole-2-carboxamide?
The InChIKey is GTFSWZNUDPUDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrClF3N3O2/c1-35-15-24(17-5-3-2-4-6-17)14-33(23(34)31-19-10-8-18(26)9-11-19)32-22(24)16-7-12-20(21(27)13-16)25(28,29)30/h2-13H,14-15H2,1H3,(H,31,34).
What are the key properties of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methoxymethyl)-4-phenyl-3H-pyrazole-2-carboxamide?
N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methoxymethyl)-4-phenyl-3H-pyrazole-2-carboxamide has a molecular weight of 566.81 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methoxymethyl)-4-phenyl-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).