2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-7-amine

C12H13N3O — CID 171626355

IUPAC2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-7-amine
SMILESCn1cc2c(n1)-c1cccc(N)c1OCC2
InChIInChI=1S/C12H13N3O/c1-15-7-8-5-6-16-12-9(11(8)14-15)3-2-4-10(12)13/h2-4,7H,5-6,13H2,1H3
InChIKeyVLYNTIGPPMZGLU-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.60
Rot. Bonds

About 2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-7-amine

2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-7-amine (PubChem CID 171626355) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-7-amine.

Molecular Properties

Compound Name2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-7-amine
PubChem CID171626355
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-7-amine
SMILESCn1cc2c(n1)-c1cccc(N)c1OCC2
InChIInChI=1S/C12H13N3O/c1-15-7-8-5-6-16-12-9(11(8)14-15)3-2-4-10(12)13/h2-4,7H,5-6,13H2,1H3
InChIKeyVLYNTIGPPMZGLU-UHFFFAOYSA-N
XLogP1.60
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-9-(1-tert-butylpyrazol-4-
CID 121278085
(2R)-9-(1-isopropylpyrazol-4-
CID 121278114
Dibenzo[b,f]pyrazolo[1,5-d][1,4]oxazepine
CID 66771411
2-[(1,3-dimethyl-1H-pyrazol-4-yl)methoxy]aniline
CID 19626907
(2S)-4-methyl-1-[2-(2-methylpyrazol-3-yl)phenoxy]pentan-2-amine
CID 134158126
(2S)-4-methyl-1-[2-(1-methylpyrazol-3-yl)phenoxy]pentan-2-amine
CID 134158226
(3S)-N-[(2-propan-2-ylpyrazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine
CID 164633682
3-(4-fluoro-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenylamine
CID 23139449
3-(2-Ethoxy-4-fluorophenyl)-1-methylpyrazole
CID 58898669
4-[2-(4-fluoro-piperidin-1-yl)-ethoxy]-3-(2-methyl-2H-pyrazol-3-yl)-phenylamine
CID 58964271
2-(Difluoromethoxy)-4-(1-methyl-1H-pyrazol-4-yl)aniline
CID 89748354
4-(1,4-Dimethylpyrazol-3-yl)-3-fluoro-2-methoxyaniline
CID 134456210

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-7-amine?
The IUPAC name of 2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-7-amine (CID 171626355) is 2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-7-amine.
What is the SMILES notation for 2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-7-amine?
The canonical SMILES for 2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-7-amine is Cn1cc2c(n1)-c1cccc(N)c1OCC2.
What is the InChIKey of 2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-7-amine?
The InChIKey is VLYNTIGPPMZGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-15-7-8-5-6-16-12-9(11(8)14-15)3-2-4-10(12)13/h2-4,7H,5-6,13H2,1H3.
What are the key properties of 2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-7-amine?
2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-7-amine has a molecular weight of 215.26 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazol-7-amine is sourced from PubChem (CID 171626355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).