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

C24H21BrFN3O — CID 134142247

IUPAC5-(4-bromophenyl)-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCCc1ccc(NC(=O)N2N=C(c3ccc(Br)cc3)CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H21BrFN3O/c1-2-16-3-13-21(14-4-16)27-24(30)29-23(18-7-11-20(26)12-8-18)15-22(28-29)17-5-9-19(25)10-6-17/h3-14,23H,2,15H2,1H3,(H,27,30)
InChIKeyIFSMGIMMUCBFTK-UHFFFAOYSA-N
MW466.35 g/mol
LogP6.53
Rot. Bonds4

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

5-(4-bromophenyl)-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 134142247) has the molecular formula C24H21BrFN3O and a molecular weight of 466.35 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID134142247
Molecular FormulaC24H21BrFN3O
Molecular Weight466.35 g/mol
Exact Mass465.09
IUPAC Name5-(4-bromophenyl)-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCCc1ccc(NC(=O)N2N=C(c3ccc(Br)cc3)CC2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H21BrFN3O/c1-2-16-3-13-21(14-4-16)27-24(30)29-23(18-7-11-20(26)12-8-18)15-22(28-29)17-5-9-19(25)10-6-17/h3-14,23H,2,15H2,1H3,(H,27,30)
InChIKeyIFSMGIMMUCBFTK-UHFFFAOYSA-N
XLogP6.53
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.35
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (CID 134142247) is 5-(4-bromophenyl)-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is CCc1ccc(NC(=O)N2N=C(c3ccc(Br)cc3)CC2c2ccc(F)cc2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is IFSMGIMMUCBFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrFN3O/c1-2-16-3-13-21(14-4-16)27-24(30)29-23(18-7-11-20(26)12-8-18)15-22(28-29)17-5-9-19(25)10-6-17/h3-14,23H,2,15H2,1H3,(H,27,30).
What are the key properties of 5-(4-bromophenyl)-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
5-(4-bromophenyl)-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 466.35 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 134142247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).