2-(6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-methylpyrazol-3-amine

C16H21N3O — CID 82247594

IUPAC2-(6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-methylpyrazol-3-amine
SMILESCc1cc(C)c2c(c1)OCCCC2n1nc(C)cc1N
InChIInChI=1S/C16H21N3O/c1-10-7-11(2)16-13(5-4-6-20-14(16)8-10)19-15(17)9-12(3)18-19/h7-9,13H,4-6,17H2,1-3H3
InChIKeyVSTZFKGDEGIGTN-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.15
Rot. Bonds1

About 2-(6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-methylpyrazol-3-amine

2-(6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-methylpyrazol-3-amine (PubChem CID 82247594) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-methylpyrazol-3-amine.

Molecular Properties

Compound Name2-(6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-methylpyrazol-3-amine
PubChem CID82247594
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-(6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-methylpyrazol-3-amine
SMILESCc1cc(C)c2c(c1)OCCCC2n1nc(C)cc1N
InChIInChI=1S/C16H21N3O/c1-10-7-11(2)16-13(5-4-6-20-14(16)8-10)19-15(17)9-12(3)18-19/h7-9,13H,4-6,17H2,1-3H3
InChIKeyVSTZFKGDEGIGTN-UHFFFAOYSA-N
XLogP3.15
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-methylpyrazol-3-amine?
The IUPAC name of 2-(6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-methylpyrazol-3-amine (CID 82247594) is 2-(6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-methylpyrazol-3-amine.
What is the SMILES notation for 2-(6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-methylpyrazol-3-amine?
The canonical SMILES for 2-(6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-methylpyrazol-3-amine is Cc1cc(C)c2c(c1)OCCCC2n1nc(C)cc1N.
What is the InChIKey of 2-(6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-methylpyrazol-3-amine?
The InChIKey is VSTZFKGDEGIGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-10-7-11(2)16-13(5-4-6-20-14(16)8-10)19-15(17)9-12(3)18-19/h7-9,13H,4-6,17H2,1-3H3.
What are the key properties of 2-(6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-methylpyrazol-3-amine?
2-(6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-methylpyrazol-3-amine has a molecular weight of 271.36 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-methylpyrazol-3-amine is sourced from PubChem (CID 82247594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).