methanol;4-oxo-4-[3-quinoxalin-6-yl-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazol-2-yl]butanal

C23H21F3N4O4 — CID 170949051

IUPACmethanol;4-oxo-4-[3-quinoxalin-6-yl-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazol-2-yl]butanal
SMILESCO.O=CCCC(=O)N1N=C(c2ccc(OC(F)(F)F)cc2)CC1c1ccc2nccnc2c1
InChIInChI=1S/C22H17F3N4O3.CH4O/c23-22(24,25)32-16-6-3-14(4-7-16)18-13-20(29(28-18)21(31)2-1-11-30)15-5-8-17-19(12-15)27-10-9-26-17;1-2/h3-12,20H,1-2,13H2;2H,1H3
InChIKeyKJRUKLQIIDDIEN-UHFFFAOYSA-N
MW474.44 g/mol
LogP3.79
Rot. Bonds6

About methanol;4-oxo-4-[3-quinoxalin-6-yl-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazol-2-yl]butanal

methanol;4-oxo-4-[3-quinoxalin-6-yl-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazol-2-yl]butanal (PubChem CID 170949051) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is methanol;4-oxo-4-[3-quinoxalin-6-yl-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazol-2-yl]butanal.

Molecular Properties

Compound Namemethanol;4-oxo-4-[3-quinoxalin-6-yl-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazol-2-yl]butanal
PubChem CID170949051
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC Namemethanol;4-oxo-4-[3-quinoxalin-6-yl-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazol-2-yl]butanal
SMILESCO.O=CCCC(=O)N1N=C(c2ccc(OC(F)(F)F)cc2)CC1c1ccc2nccnc2c1
InChIInChI=1S/C22H17F3N4O3.CH4O/c23-22(24,25)32-16-6-3-14(4-7-16)18-13-20(29(28-18)21(31)2-1-11-30)15-5-8-17-19(12-15)27-10-9-26-17;1-2/h3-12,20H,1-2,13H2;2H,1H3
InChIKeyKJRUKLQIIDDIEN-UHFFFAOYSA-N
XLogP3.79
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[5-(3,4-dichlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanal
CID 170949148
4-[5-(4-ethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 42650303
4-oxo-4-[5-(4-phenoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949165
4-oxo-4-[3-quinoxalin-6-yl-5-[4-[4-(trifluoromethyl)phenyl]phenyl]-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949149
4-oxo-4-[5-(4-phenylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949035
1-[(3R)-5-(4-fluorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 42108887
1-[5-(4-methylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 42650673
4-[(3S)-5-(3-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 42588804
1-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)propan-1-one
CID 17497996
4-oxo-4-[5-(4-pyridin-3-ylphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]butanoic acid
CID 170949116
1-[5-(4-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-2-methylpropan-1-one
CID 16877100
[4-[5-(4-chlorophenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoyl]oxymethyl 2,2-dimethylpropanoate
CID 170949141

Frequently Asked Questions

What is the IUPAC name of methanol;4-oxo-4-[3-quinoxalin-6-yl-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazol-2-yl]butanal?
The IUPAC name of methanol;4-oxo-4-[3-quinoxalin-6-yl-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazol-2-yl]butanal (CID 170949051) is methanol;4-oxo-4-[3-quinoxalin-6-yl-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazol-2-yl]butanal.
What is the SMILES notation for methanol;4-oxo-4-[3-quinoxalin-6-yl-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazol-2-yl]butanal?
The canonical SMILES for methanol;4-oxo-4-[3-quinoxalin-6-yl-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazol-2-yl]butanal is CO.O=CCCC(=O)N1N=C(c2ccc(OC(F)(F)F)cc2)CC1c1ccc2nccnc2c1.
What is the InChIKey of methanol;4-oxo-4-[3-quinoxalin-6-yl-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazol-2-yl]butanal?
The InChIKey is KJRUKLQIIDDIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3.CH4O/c23-22(24,25)32-16-6-3-14(4-7-16)18-13-20(29(28-18)21(31)2-1-11-30)15-5-8-17-19(12-15)27-10-9-26-17;1-2/h3-12,20H,1-2,13H2;2H,1H3.
What are the key properties of methanol;4-oxo-4-[3-quinoxalin-6-yl-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazol-2-yl]butanal?
methanol;4-oxo-4-[3-quinoxalin-6-yl-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazol-2-yl]butanal has a molecular weight of 474.44 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;4-oxo-4-[3-quinoxalin-6-yl-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazol-2-yl]butanal is sourced from PubChem (CID 170949051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).