4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

C19H16BrN2O3- — CID 78431768

IUPAC4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N1N=C(c2ccccc2)CC1c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O3/c20-15-8-6-14(7-9-15)17-12-16(13-4-2-1-3-5-13)21-22(17)18(23)10-11-19(24)25/h1-9,17H,10-12H2,(H,24,25)/p-1
InChIKeyNZAVOFJCIPEOMT-UHFFFAOYSA-M
MW400.25 g/mol
LogP2.66
Rot. Bonds5

About 4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (PubChem CID 78431768) has the molecular formula C19H16BrN2O3- and a molecular weight of 400.25 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
PubChem CID78431768
Molecular FormulaC19H16BrN2O3-
Molecular Weight400.25 g/mol
Exact Mass399.03
IUPAC Name4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N1N=C(c2ccccc2)CC1c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN2O3/c20-15-8-6-14(7-9-15)17-12-16(13-4-2-1-3-5-13)21-22(17)18(23)10-11-19(24)25/h1-9,17H,10-12H2,(H,24,25)/p-1
InChIKeyNZAVOFJCIPEOMT-UHFFFAOYSA-M
XLogP2.66
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.25
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The IUPAC name of 4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (CID 78431768) is 4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The canonical SMILES for 4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is O=C([O-])CCC(=O)N1N=C(c2ccccc2)CC1c1ccc(Br)cc1.
What is the InChIKey of 4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The InChIKey is NZAVOFJCIPEOMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17BrN2O3/c20-15-8-6-14(7-9-15)17-12-16(13-4-2-1-3-5-13)21-22(17)18(23)10-11-19(24)25/h1-9,17H,10-12H2,(H,24,25)/p-1.
What are the key properties of 4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate has a molecular weight of 400.25 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is sourced from PubChem (CID 78431768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).