(4-fluorophenyl) 4-acetyl-7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C25H27FN4O4 — CID 123470818

IUPAC(4-fluorophenyl) 4-acetyl-7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(CC(C)(C)O)c3)cc2N(C(=O)Oc2ccc(F)cc2)CC1C
InChIInChI=1S/C25H27FN4O4/c1-16-13-29(24(32)34-21-8-6-20(26)7-9-21)23-11-18(5-10-22(23)30(16)17(2)31)19-12-27-28(14-19)15-25(3,4)33/h5-12,14,16,33H,13,15H2,1-4H3
InChIKeyKECNULQTVPPYQQ-UHFFFAOYSA-N
MW466.51 g/mol
LogP4.22
Rot. Bonds4

About (4-fluorophenyl) 4-acetyl-7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

(4-fluorophenyl) 4-acetyl-7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 123470818) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is (4-fluorophenyl) 4-acetyl-7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 4-acetyl-7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID123470818
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name(4-fluorophenyl) 4-acetyl-7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(CC(C)(C)O)c3)cc2N(C(=O)Oc2ccc(F)cc2)CC1C
InChIInChI=1S/C25H27FN4O4/c1-16-13-29(24(32)34-21-8-6-20(26)7-9-21)23-11-18(5-10-22(23)30(16)17(2)31)19-12-27-28(14-19)15-25(3,4)33/h5-12,14,16,33H,13,15H2,1-4H3
InChIKeyKECNULQTVPPYQQ-UHFFFAOYSA-N
XLogP4.22
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-fluorophenyl) 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123361081
(4-fluorophenyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 123397485
(2,4-difluorophenyl) (3S)-4-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118317941
1,3-difluoropropan-2-yl (3S)-4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080137
propan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079629
pyridin-4-yl 4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118080001
4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079706
(1-methyl-2,3-dihydrobenzimidazol-5-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 144846469
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118317859
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-[2-(1,2,4-triazol-1-yl)ethyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118079480
1-[4-(cyclopropanecarbonyl)-6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079567
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118317738

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 4-acetyl-7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of (4-fluorophenyl) 4-acetyl-7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 123470818) is (4-fluorophenyl) 4-acetyl-7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 4-acetyl-7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for (4-fluorophenyl) 4-acetyl-7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cnn(CC(C)(C)O)c3)cc2N(C(=O)Oc2ccc(F)cc2)CC1C.
What is the InChIKey of (4-fluorophenyl) 4-acetyl-7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is KECNULQTVPPYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-16-13-29(24(32)34-21-8-6-20(26)7-9-21)23-11-18(5-10-22(23)30(16)17(2)31)19-12-27-28(14-19)15-25(3,4)33/h5-12,14,16,33H,13,15H2,1-4H3.
What are the key properties of (4-fluorophenyl) 4-acetyl-7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
(4-fluorophenyl) 4-acetyl-7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 466.51 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 4-acetyl-7-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 123470818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).