5-(4-bromophenyl)-3-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide

C24H21BrFN3O — CID 134138179

IUPAC5-(4-bromophenyl)-3-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(NCCc1ccccc1)N1N=C(c2ccc(Br)cc2)CC1c1ccc(F)cc1
InChIInChI=1S/C24H21BrFN3O/c25-20-10-6-18(7-11-20)22-16-23(19-8-12-21(26)13-9-19)29(28-22)24(30)27-15-14-17-4-2-1-3-5-17/h1-13,23H,14-16H2,(H,27,30)
InChIKeyZYBCDJSJGJAUAE-UHFFFAOYSA-N
MW466.35 g/mol
LogP5.69
Rot. Bonds5

About 5-(4-bromophenyl)-3-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide

5-(4-bromophenyl)-3-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 134138179) has the molecular formula C24H21BrFN3O and a molecular weight of 466.35 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID134138179
Molecular FormulaC24H21BrFN3O
Molecular Weight466.35 g/mol
Exact Mass465.09
IUPAC Name5-(4-bromophenyl)-3-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(NCCc1ccccc1)N1N=C(c2ccc(Br)cc2)CC1c1ccc(F)cc1
InChIInChI=1S/C24H21BrFN3O/c25-20-10-6-18(7-11-20)22-16-23(19-8-12-21(26)13-9-19)29(28-22)24(30)27-15-14-17-4-2-1-3-5-17/h1-13,23H,14-16H2,(H,27,30)
InChIKeyZYBCDJSJGJAUAE-UHFFFAOYSA-N
XLogP5.69
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.35
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-3-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide (CID 134138179) is 5-(4-bromophenyl)-3-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-3-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-3-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide is O=C(NCCc1ccccc1)N1N=C(c2ccc(Br)cc2)CC1c1ccc(F)cc1.
What is the InChIKey of 5-(4-bromophenyl)-3-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is ZYBCDJSJGJAUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrFN3O/c25-20-10-6-18(7-11-20)22-16-23(19-8-12-21(26)13-9-19)29(28-22)24(30)27-15-14-17-4-2-1-3-5-17/h1-13,23H,14-16H2,(H,27,30).
What are the key properties of 5-(4-bromophenyl)-3-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide?
5-(4-bromophenyl)-3-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 466.35 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 134138179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).