1-(2,3-dimethyl-5,6,8,9-tetrahydro-4H-pyrano[2,3-d]azepin-7-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone

C25H30FN3O2 — CID 123890270

IUPAC1-(2,3-dimethyl-5,6,8,9-tetrahydro-4H-pyrano[2,3-d]azepin-7-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone
SMILESCCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCC2=C(CC1)OC(C)=C(C)C2
InChIInChI=1S/C25H30FN3O2/c1-5-21-14-23(19-6-7-22(26)17(3)13-19)27-29(21)15-25(30)28-10-8-20-12-16(2)18(4)31-24(20)9-11-28/h6-7,13-14H,5,8-12,15H2,1-4H3
InChIKeyBKZYGMBMMWUMDQ-UHFFFAOYSA-N
MW423.53 g/mol
LogP5.15
Rot. Bonds4

About 1-(2,3-dimethyl-5,6,8,9-tetrahydro-4H-pyrano[2,3-d]azepin-7-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone

1-(2,3-dimethyl-5,6,8,9-tetrahydro-4H-pyrano[2,3-d]azepin-7-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone (PubChem CID 123890270) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 1-(2,3-dimethyl-5,6,8,9-tetrahydro-4H-pyrano[2,3-d]azepin-7-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,3-dimethyl-5,6,8,9-tetrahydro-4H-pyrano[2,3-d]azepin-7-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone
PubChem CID123890270
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name1-(2,3-dimethyl-5,6,8,9-tetrahydro-4H-pyrano[2,3-d]azepin-7-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone
SMILESCCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCC2=C(CC1)OC(C)=C(C)C2
InChIInChI=1S/C25H30FN3O2/c1-5-21-14-23(19-6-7-22(26)17(3)13-19)27-29(21)15-25(30)28-10-8-20-12-16(2)18(4)31-24(20)9-11-28/h6-7,13-14H,5,8-12,15H2,1-4H3
InChIKeyBKZYGMBMMWUMDQ-UHFFFAOYSA-N
XLogP5.15
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2,3-dimethyl-5,6,8,9-tetrahydro-4H-pyrano[2,3-d]azepin-7-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone with MolForge

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Related Compounds

2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-[4-(2-pyridin-2-ylethyl)piperidin-1-yl]ethanone
CID 123311415
2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(3-methyl-2-thia-8-aza-4-azoniabicyclo[4.3.0]nona-1(6),3,4-trien-8-yl)ethanone
CID 153049317
2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-(2-thia-10-azabicyclo[5.5.0]dodeca-1(7),3-dien-10-yl)ethanone
CID 123281725
2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-[2-(methoxymethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 123948904
1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[5-ethyl-3-(4-fluoro-3,5-dimethylphenyl)pyrazol-1-yl]ethanone;2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-(5-methyl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 158140110
2-[5-cyclohexyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(3-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethanone
CID 123871758
7-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one
CID 71586416
1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]ethanone;1-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[3-(5-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)pyrazol-1-yl]-1-(2-methyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)ethanone;1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-2-[3-(5-methyl-2-pyridinyl)-5-phenylpyrazol-1-yl]ethanone
CID 160915232
2-(3,5-diethylpyrazol-1-yl)-1-piperazin-1-ylethanone
CID 82694012
2-[3-(3,4-dimethylphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71571959
1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione
CID 82116552
6-(4-fluorophenyl)-2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyridazin-3-one
CID 121051551

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-5,6,8,9-tetrahydro-4H-pyrano[2,3-d]azepin-7-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-(2,3-dimethyl-5,6,8,9-tetrahydro-4H-pyrano[2,3-d]azepin-7-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone (CID 123890270) is 1-(2,3-dimethyl-5,6,8,9-tetrahydro-4H-pyrano[2,3-d]azepin-7-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(2,3-dimethyl-5,6,8,9-tetrahydro-4H-pyrano[2,3-d]azepin-7-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(2,3-dimethyl-5,6,8,9-tetrahydro-4H-pyrano[2,3-d]azepin-7-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone is CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCC2=C(CC1)OC(C)=C(C)C2.
What is the InChIKey of 1-(2,3-dimethyl-5,6,8,9-tetrahydro-4H-pyrano[2,3-d]azepin-7-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone?
The InChIKey is BKZYGMBMMWUMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-5-21-14-23(19-6-7-22(26)17(3)13-19)27-29(21)15-25(30)28-10-8-20-12-16(2)18(4)31-24(20)9-11-28/h6-7,13-14H,5,8-12,15H2,1-4H3.
What are the key properties of 1-(2,3-dimethyl-5,6,8,9-tetrahydro-4H-pyrano[2,3-d]azepin-7-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone?
1-(2,3-dimethyl-5,6,8,9-tetrahydro-4H-pyrano[2,3-d]azepin-7-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone has a molecular weight of 423.53 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyl-5,6,8,9-tetrahydro-4H-pyrano[2,3-d]azepin-7-yl)-2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 123890270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).