1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]propan-1-one

C19H21N5O2 — CID 58204805

IUPAC1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]propan-1-one
SMILESCCC(=O)c1ccc2c(c1)-c1nn(-c3ncnn3C(C)C)cc1CCO2
InChIInChI=1S/C19H21N5O2/c1-4-16(25)13-5-6-17-15(9-13)18-14(7-8-26-17)10-23(22-18)19-20-11-21-24(19)12(2)3/h5-6,9-12H,4,7-8H2,1-3H3
InChIKeyTUKMORXLFLPLED-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.24
Rot. Bonds4

About 1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]propan-1-one

1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]propan-1-one (PubChem CID 58204805) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]propan-1-one
PubChem CID58204805
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]propan-1-one
SMILESCCC(=O)c1ccc2c(c1)-c1nn(-c3ncnn3C(C)C)cc1CCO2
InChIInChI=1S/C19H21N5O2/c1-4-16(25)13-5-6-17-15(9-13)18-14(7-8-26-17)10-23(22-18)19-20-11-21-24(19)12(2)3/h5-6,9-12H,4,7-8H2,1-3H3
InChIKeyTUKMORXLFLPLED-UHFFFAOYSA-N
XLogP3.24
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 114981503
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-4-ium-10-carboxamide
CID 140704014
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 114981251
2-[2-oxo-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-9-yl]-1-pyridinyl]acetamide
CID 123780651
2-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]piperidin-1-yl]-2-methylpropan-1-ol
CID 57461325
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999613
1-(3-fluoro-6,7-dihydrobenzo[d][1]benzoxepin-9-yl)propan-1-one
CID 171048804
1-[4-[2-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]piperidin-1-yl]-2-methylpropan-2-ol
CID 58204542
2-methyl-2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazol-8-yl]pyrazol-1-yl]propanamide
CID 123607552
1-[1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79099827
1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyridin-2-ylsulfanylethanone
CID 71898130
2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]-9-piperidin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
CID 51347906

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]propan-1-one?
The IUPAC name of 1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]propan-1-one (CID 58204805) is 1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]propan-1-one.
What is the SMILES notation for 1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]propan-1-one?
The canonical SMILES for 1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]propan-1-one is CCC(=O)c1ccc2c(c1)-c1nn(-c3ncnn3C(C)C)cc1CCO2.
What is the InChIKey of 1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]propan-1-one?
The InChIKey is TUKMORXLFLPLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-4-16(25)13-5-6-17-15(9-13)18-14(7-8-26-17)10-23(22-18)19-20-11-21-24(19)12(2)3/h5-6,9-12H,4,7-8H2,1-3H3.
What are the key properties of 1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]propan-1-one?
1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]propan-1-one has a molecular weight of 351.41 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-9-yl]propan-1-one is sourced from PubChem (CID 58204805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).