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

C26H20BrClF3N3O — CID 19852258

IUPACN-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide
SMILESC=CCC1(c2ccccc2)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C26H20BrClF3N3O/c1-2-14-25(18-6-4-3-5-7-18)16-34(24(35)32-20-11-9-19(27)10-12-20)33-23(25)17-8-13-21(22(28)15-17)26(29,30)31/h2-13,15H,1,14,16H2,(H,32,35)
InChIKeyHSSSJARQFLNBBC-UHFFFAOYSA-N
MW562.82 g/mol
LogP7.89
Rot. Bonds5

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

N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide (PubChem CID 19852258) has the molecular formula C26H20BrClF3N3O and a molecular weight of 562.82 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide
PubChem CID19852258
Molecular FormulaC26H20BrClF3N3O
Molecular Weight562.82 g/mol
Exact Mass561.04
IUPAC NameN-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide
SMILESC=CCC1(c2ccccc2)CN(C(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C26H20BrClF3N3O/c1-2-14-25(18-6-4-3-5-7-18)16-34(24(35)32-20-11-9-19(27)10-12-20)33-23(25)17-8-13-21(22(28)15-17)26(29,30)31/h2-13,15H,1,14,16H2,(H,32,35)
InChIKeyHSSSJARQFLNBBC-UHFFFAOYSA-N
XLogP7.89
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.82
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide (CID 19852258) is N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide is C=CCC1(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-phenyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide?
The InChIKey is HSSSJARQFLNBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrClF3N3O/c1-2-14-25(18-6-4-3-5-7-18)16-34(24(35)32-20-11-9-19(27)10-12-20)33-23(25)17-8-13-21(22(28)15-17)26(29,30)31/h2-13,15H,1,14,16H2,(H,32,35).
What are the key properties of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide?
N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide has a molecular weight of 562.82 g/mol, XLogP of 7.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-phenyl-4-prop-2-enyl-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).