1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine

C17H23N3O — CID 126796727

IUPAC1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine
SMILESCC(C)Cn1cc(CN2CCOCc3ccccc32)cn1
InChIInChI=1S/C17H23N3O/c1-14(2)10-20-12-15(9-18-20)11-19-7-8-21-13-16-5-3-4-6-17(16)19/h3-6,9,12,14H,7-8,10-11,13H2,1-2H3
InChIKeyCUXMLSASHRGMLB-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.08
Rot. Bonds4

About 1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine

1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine (PubChem CID 126796727) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine.

Molecular Properties

Compound Name1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine
PubChem CID126796727
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine
SMILESCC(C)Cn1cc(CN2CCOCc3ccccc32)cn1
InChIInChI=1S/C17H23N3O/c1-14(2)10-20-12-15(9-18-20)11-19-7-8-21-13-16-5-3-4-6-17(16)19/h3-6,9,12,14H,7-8,10-11,13H2,1-2H3
InChIKeyCUXMLSASHRGMLB-UHFFFAOYSA-N
XLogP3.08
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine?
The IUPAC name of 1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine (CID 126796727) is 1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine.
What is the SMILES notation for 1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine?
The canonical SMILES for 1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine is CC(C)Cn1cc(CN2CCOCc3ccccc32)cn1.
What is the InChIKey of 1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine?
The InChIKey is CUXMLSASHRGMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-14(2)10-20-12-15(9-18-20)11-19-7-8-21-13-16-5-3-4-6-17(16)19/h3-6,9,12,14H,7-8,10-11,13H2,1-2H3.
What are the key properties of 1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine?
1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine has a molecular weight of 285.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-3,5-dihydro-2H-4,1-benzoxazepine is sourced from PubChem (CID 126796727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).