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

C20H18BrN2O3- — CID 6982601

IUPAC4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESCc1ccc(C2=NN(C(=O)CCC(=O)[O-])[C@@H](c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C20H19BrN2O3/c1-13-2-4-14(5-3-13)17-12-18(15-6-8-16(21)9-7-15)23(22-17)19(24)10-11-20(25)26/h2-9,18H,10-12H2,1H3,(H,25,26)/p-1/t18-/m1/s1
InChIKeyCKURMXBCDCHRID-GOSISDBHSA-M
MW414.28 g/mol
LogP2.97
Rot. Bonds5

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

4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (PubChem CID 6982601) has the molecular formula C20H18BrN2O3- and a molecular weight of 414.28 g/mol. Its IUPAC name is 4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
PubChem CID6982601
Molecular FormulaC20H18BrN2O3-
Molecular Weight414.28 g/mol
Exact Mass413.05
IUPAC Name4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESCc1ccc(C2=NN(C(=O)CCC(=O)[O-])[C@@H](c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C20H19BrN2O3/c1-13-2-4-14(5-3-13)17-12-18(15-6-8-16(21)9-7-15)23(22-17)19(24)10-11-20(25)26/h2-9,18H,10-12H2,1H3,(H,25,26)/p-1/t18-/m1/s1
InChIKeyCKURMXBCDCHRID-GOSISDBHSA-M
XLogP2.97
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 78429729
4-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 874250
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
4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 7390141
4-[(3R)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 7058514
4-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 78429738
2-benzylsulfanyl-1-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 41072420
1-[(3S)-3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1211650
1-[3-(4-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 2878901
1-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
CID 41070766

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The IUPAC name of 4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (CID 6982601) is 4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The canonical SMILES for 4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is Cc1ccc(C2=NN(C(=O)CCC(=O)[O-])[C@@H](c3ccc(Br)cc3)C2)cc1.
What is the InChIKey of 4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The InChIKey is CKURMXBCDCHRID-GOSISDBHSA-M. The full InChI is InChI=1S/C20H19BrN2O3/c1-13-2-4-14(5-3-13)17-12-18(15-6-8-16(21)9-7-15)23(22-17)19(24)10-11-20(25)26/h2-9,18H,10-12H2,1H3,(H,25,26)/p-1/t18-/m1/s1.
What are the key properties of 4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate has a molecular weight of 414.28 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is sourced from PubChem (CID 6982601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).