2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

C23H26N4O2 — CID 50841342

IUPAC2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCc1ccc(-c2cn(CC(=O)N3CCOc4ccc(C)cc43)nc2N(C)C)cc1
InChIInChI=1S/C23H26N4O2/c1-16-5-8-18(9-6-16)19-14-26(24-23(19)25(3)4)15-22(28)27-11-12-29-21-10-7-17(2)13-20(21)27/h5-10,13-14H,11-12,15H2,1-4H3
InChIKeyZBMRZZUZXIFWBU-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.66
Rot. Bonds4

About 2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 50841342) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound Name2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
PubChem CID50841342
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCc1ccc(-c2cn(CC(=O)N3CCOc4ccc(C)cc43)nc2N(C)C)cc1
InChIInChI=1S/C23H26N4O2/c1-16-5-8-18(9-6-16)19-14-26(24-23(19)25(3)4)15-22(28)27-11-12-29-21-10-7-17(2)13-20(21)27/h5-10,13-14H,11-12,15H2,1-4H3
InChIKeyZBMRZZUZXIFWBU-UHFFFAOYSA-N
XLogP3.66
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880523
N,N,6-trimethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 110639196
3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 118225604
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 12510541
2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one
CID 83277239
1-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]indole-3-carbaldehyde
CID 46858673
2-(4-methylpyrazol-1-yl)-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 139007735
2-(4-fluorophenyl)-3-(hydroxymethyl)-5-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 91887273
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-methylphenoxy)ethanone
CID 110714286
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpiperidin-4-yl)ethanone
CID 118225622
[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl] 3-methylbenzoate
CID 46860548
N-(2-methylcyclohexyl)-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512928

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of 2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 50841342) is 2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for 2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for 2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is Cc1ccc(-c2cn(CC(=O)N3CCOc4ccc(C)cc43)nc2N(C)C)cc1.
What is the InChIKey of 2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is ZBMRZZUZXIFWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-16-5-8-18(9-6-16)19-14-26(24-23(19)25(3)4)15-22(28)27-11-12-29-21-10-7-17(2)13-20(21)27/h5-10,13-14H,11-12,15H2,1-4H3.
What are the key properties of 2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 390.49 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-4-(4-methylphenyl)pyrazol-1-yl]-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 50841342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).