5-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid

C20H18Br2N2O3 — CID 7058524

IUPAC5-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C20H18Br2N2O3/c21-15-8-4-13(5-9-15)17-12-18(14-6-10-16(22)11-7-14)24(23-17)19(25)2-1-3-20(26)27/h4-11,18H,1-3,12H2,(H,26,27)/t18-/m1/s1
InChIKeyRFWWAGZRHAUCRO-GOSISDBHSA-N
MW494.18 g/mol
LogP5.14
Rot. Bonds6

About 5-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid

5-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (PubChem CID 7058524) has the molecular formula C20H18Br2N2O3 and a molecular weight of 494.18 g/mol. Its IUPAC name is 5-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
PubChem CID7058524
Molecular FormulaC20H18Br2N2O3
Molecular Weight494.18 g/mol
Exact Mass491.97
IUPAC Name5-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C20H18Br2N2O3/c21-15-8-4-13(5-9-15)17-12-18(14-6-10-16(22)11-7-14)24(23-17)19(25)2-1-3-20(26)27/h4-11,18H,1-3,12H2,(H,26,27)/t18-/m1/s1
InChIKeyRFWWAGZRHAUCRO-GOSISDBHSA-N
XLogP5.14
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.18
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(4-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3129487
4-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1039093
5-[(3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7058560
5-[(3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 41068111
5-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 40563833
5-[(3R)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7158129
5-[(3R)-5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 124890623
4-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 874250
1-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
CID 41070766
4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6982601
5-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 1312946
1-[(3S)-3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1211650

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (CID 7058524) is 5-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is O=C(O)CCCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of 5-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The InChIKey is RFWWAGZRHAUCRO-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18Br2N2O3/c21-15-8-4-13(5-9-15)17-12-18(14-6-10-16(22)11-7-14)24(23-17)19(25)2-1-3-20(26)27/h4-11,18H,1-3,12H2,(H,26,27)/t18-/m1/s1.
What are the key properties of 5-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
5-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid has a molecular weight of 494.18 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 7058524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).