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

C29H19BrCl2F3N3O — CID 19852178

IUPACN-(4-bromophenyl)-4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)N1CC(c2ccccc2)(c2ccc(Cl)cc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1
InChIInChI=1S/C29H19BrCl2F3N3O/c30-21-9-13-23(14-10-21)36-27(39)38-17-28(19-4-2-1-3-5-19,20-7-11-22(31)12-8-20)26(37-38)18-6-15-24(25(32)16-18)29(33,34)35/h1-16H,17H2,(H,36,39)
InChIKeyPMONCBVGPIXHLJ-UHFFFAOYSA-N
MW633.30 g/mol
LogP9.01
Rot. Bonds4

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

N-(4-bromophenyl)-4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide (PubChem CID 19852178) has the molecular formula C29H19BrCl2F3N3O and a molecular weight of 633.30 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide
PubChem CID19852178
Molecular FormulaC29H19BrCl2F3N3O
Molecular Weight633.30 g/mol
Exact Mass631.00
IUPAC NameN-(4-bromophenyl)-4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)N1CC(c2ccccc2)(c2ccc(Cl)cc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1
InChIInChI=1S/C29H19BrCl2F3N3O/c30-21-9-13-23(14-10-21)36-27(39)38-17-28(19-4-2-1-3-5-19,20-7-11-22(31)12-8-20)26(37-38)18-6-15-24(25(32)16-18)29(33,34)35/h1-16H,17H2,(H,36,39)
InChIKeyPMONCBVGPIXHLJ-UHFFFAOYSA-N
XLogP9.01
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.30
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide (CID 19852178) is N-(4-bromophenyl)-4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide is O=C(Nc1ccc(Br)cc1)N1CC(c2ccccc2)(c2ccc(Cl)cc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1.
What is the InChIKey of N-(4-bromophenyl)-4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide?
The InChIKey is PMONCBVGPIXHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrCl2F3N3O/c30-21-9-13-23(14-10-21)36-27(39)38-17-28(19-4-2-1-3-5-19,20-7-11-22(31)12-8-20)26(37-38)18-6-15-24(25(32)16-18)29(33,34)35/h1-16H,17H2,(H,36,39).
What are the key properties of N-(4-bromophenyl)-4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide?
N-(4-bromophenyl)-4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide has a molecular weight of 633.30 g/mol, XLogP of 9.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).