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

C21H22N3O3- — CID 7058514

IUPAC4-[(3R)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESCN(C)c1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)[O-])cc1
InChIInChI=1S/C21H23N3O3/c1-23(2)17-10-8-16(9-11-17)19-14-18(15-6-4-3-5-7-15)22-24(19)20(25)12-13-21(26)27/h3-11,19H,12-14H2,1-2H3,(H,26,27)/p-1/t19-/m1/s1
InChIKeyALLGVQKYHNEWOC-LJQANCHMSA-M
MW364.43 g/mol
LogP1.96
Rot. Bonds6

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

4-[(3R)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (PubChem CID 7058514) has the molecular formula C21H22N3O3- and a molecular weight of 364.43 g/mol. Its IUPAC name is 4-[(3R)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(3R)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
PubChem CID7058514
Molecular FormulaC21H22N3O3-
Molecular Weight364.43 g/mol
Exact Mass364.17
IUPAC Name4-[(3R)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESCN(C)c1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)[O-])cc1
InChIInChI=1S/C21H23N3O3/c1-23(2)17-10-8-16(9-11-17)19-14-18(15-6-4-3-5-7-15)22-24(19)20(25)12-13-21(26)27/h3-11,19H,12-14H2,1-2H3,(H,26,27)/p-1/t19-/m1/s1
InChIKeyALLGVQKYHNEWOC-LJQANCHMSA-M
XLogP1.96
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 51.96
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-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 78429729
1-[(3S)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 879557
5-[(3S)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7158126
4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 846205
4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6982601
4-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97081430
4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6969474
4-[(3S)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6945845
4-[(3S)-3-[4-(dimethylamino)phenyl]-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 41043910
4-[(3R)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 935727
4-[3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3712844
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The IUPAC name of 4-[(3R)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (CID 7058514) is 4-[(3R)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[(3R)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The canonical SMILES for 4-[(3R)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is CN(C)c1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)[O-])cc1.
What is the InChIKey of 4-[(3R)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The InChIKey is ALLGVQKYHNEWOC-LJQANCHMSA-M. The full InChI is InChI=1S/C21H23N3O3/c1-23(2)17-10-8-16(9-11-17)19-14-18(15-6-4-3-5-7-15)22-24(19)20(25)12-13-21(26)27/h3-11,19H,12-14H2,1-2H3,(H,26,27)/p-1/t19-/m1/s1.
What are the key properties of 4-[(3R)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
4-[(3R)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate has a molecular weight of 364.43 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is sourced from PubChem (CID 7058514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).