4-oxo-4-[3-quinoxalin-6-yl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]butanoic acid

C28H21F3N4O3 — CID 170949149

IUPAC4-oxo-4-[3-quinoxalin-6-yl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1c1ccc2nccnc2c1
InChIInChI=1S/C28H21F3N4O3/c29-28(30,31)21-8-5-18(6-9-21)17-1-3-19(4-2-17)23-16-25(35(34-23)26(36)11-12-27(37)38)20-7-10-22-24(15-20)33-14-13-32-22/h1-10,13-15,25H,11-12,16H2,(H,37,38)
InChIKeyNHTGUBYTPUEJEP-UHFFFAOYSA-N
MW518.50 g/mol
LogP5.86
Rot. Bonds6

About 4-oxo-4-[3-quinoxalin-6-yl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]butanoic acid

4-oxo-4-[3-quinoxalin-6-yl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]butanoic acid (PubChem CID 170949149) has the molecular formula C28H21F3N4O3 and a molecular weight of 518.50 g/mol. Its IUPAC name is 4-oxo-4-[3-quinoxalin-6-yl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[3-quinoxalin-6-yl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]butanoic acid
PubChem CID170949149
Molecular FormulaC28H21F3N4O3
Molecular Weight518.50 g/mol
Exact Mass518.16
IUPAC Name4-oxo-4-[3-quinoxalin-6-yl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1c1ccc2nccnc2c1
InChIInChI=1S/C28H21F3N4O3/c29-28(30,31)21-8-5-18(6-9-21)17-1-3-19(4-2-17)23-16-25(35(34-23)26(36)11-12-27(37)38)20-7-10-22-24(15-20)33-14-13-32-22/h1-10,13-15,25H,11-12,16H2,(H,37,38)
InChIKeyNHTGUBYTPUEJEP-UHFFFAOYSA-N
XLogP5.86
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949035
4-oxo-4-[5-(4-pyridin-3-ylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949116
4-oxo-4-[5-(4-phenoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949165
4-[5-(4-ethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 42650303
4-oxo-4-(3-quinoxalin-6-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid
CID 42649953
4-[5-(3,4-dimethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 16877097
4-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 42588804
methanol;4-oxo-4-[3-quinoxalin-6-yl-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazol-2-yl]butanal
CID 170949051
N-dimethylsulfinamoyl-4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanamide
CID 170949106
1-[(3R)-5-(4-fluorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 42108887
1-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)propan-1-one
CID 17497996
4-[3-(2,3-dihydro-1H-benzimidazol-5-yl)-5-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 170949178

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[3-quinoxalin-6-yl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[3-quinoxalin-6-yl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]butanoic acid (CID 170949149) is 4-oxo-4-[3-quinoxalin-6-yl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[3-quinoxalin-6-yl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[3-quinoxalin-6-yl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]butanoic acid is O=C(O)CCC(=O)N1N=C(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1c1ccc2nccnc2c1.
What is the InChIKey of 4-oxo-4-[3-quinoxalin-6-yl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]butanoic acid?
The InChIKey is NHTGUBYTPUEJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O3/c29-28(30,31)21-8-5-18(6-9-21)17-1-3-19(4-2-17)23-16-25(35(34-23)26(36)11-12-27(37)38)20-7-10-22-24(15-20)33-14-13-32-22/h1-10,13-15,25H,11-12,16H2,(H,37,38).
What are the key properties of 4-oxo-4-[3-quinoxalin-6-yl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]butanoic acid?
4-oxo-4-[3-quinoxalin-6-yl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]butanoic acid has a molecular weight of 518.50 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[3-quinoxalin-6-yl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]butanoic acid is sourced from PubChem (CID 170949149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).