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

C21H21BrN3O3- — CID 78429729

IUPAC4-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESCN(C)c1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)[O-])cc1
InChIInChI=1S/C21H22BrN3O3/c1-24(2)17-9-5-15(6-10-17)19-13-18(14-3-7-16(22)8-4-14)23-25(19)20(26)11-12-21(27)28/h3-10,19H,11-13H2,1-2H3,(H,27,28)/p-1
InChIKeyORADGOBZYTVULL-UHFFFAOYSA-M
MW443.32 g/mol
LogP2.72
Rot. Bonds6

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

4-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (PubChem CID 78429729) has the molecular formula C21H21BrN3O3- and a molecular weight of 443.32 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
PubChem CID78429729
Molecular FormulaC21H21BrN3O3-
Molecular Weight443.32 g/mol
Exact Mass442.08
IUPAC Name4-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESCN(C)c1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)[O-])cc1
InChIInChI=1S/C21H22BrN3O3/c1-24(2)17-9-5-15(6-10-17)19-13-18(14-3-7-16(22)8-4-14)23-25(19)20(26)11-12-21(27)28/h3-10,19H,11-13H2,1-2H3,(H,27,28)/p-1
InChIKeyORADGOBZYTVULL-UHFFFAOYSA-M
XLogP2.72
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[(3R)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 7058514
4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6982601
1-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 3738757
(2-bromophenyl)-[(3R)-5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]methanone
CID 98144329
4-[3-(4-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3129487
5-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7058524
4-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1039093
1-[5-[4-[(2,5-dibromophenyl)sulfonylmethyl]phenyl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
CID 159791207
1-[(3S)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 879557
1-[(3S)-3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1211650
4-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 874250
1-[3-(4-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 2878901

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The IUPAC name of 4-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (CID 78429729) is 4-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The canonical SMILES for 4-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is CN(C)c1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)[O-])cc1.
What is the InChIKey of 4-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The InChIKey is ORADGOBZYTVULL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22BrN3O3/c1-24(2)17-9-5-15(6-10-17)19-13-18(14-3-7-16(22)8-4-14)23-25(19)20(26)11-12-21(27)28/h3-10,19H,11-13H2,1-2H3,(H,27,28)/p-1.
What are the key properties of 4-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
4-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate has a molecular weight of 443.32 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is sourced from PubChem (CID 78429729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).