N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpyrazol-4-amine

C15H19N3O2 — CID 60870692

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpyrazol-4-amine
SMILESCCn1cc(NCc2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C15H19N3O2/c1-2-18-11-13(10-17-18)16-9-12-4-5-14-15(8-12)20-7-3-6-19-14/h4-5,8,10-11,16H,2-3,6-7,9H2,1H3
InChIKeyZMQYPSDZBHUSGN-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.68
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpyrazol-4-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpyrazol-4-amine (PubChem CID 60870692) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpyrazol-4-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpyrazol-4-amine
PubChem CID60870692
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpyrazol-4-amine
SMILESCCn1cc(NCc2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C15H19N3O2/c1-2-18-11-13(10-17-18)16-9-12-4-5-14-15(8-12)20-7-3-6-19-14/h4-5,8,10-11,16H,2-3,6-7,9H2,1H3
InChIKeyZMQYPSDZBHUSGN-UHFFFAOYSA-N
XLogP2.68
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpyrazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-ethylpyrazol-4-amine
CID 43804263
1-[2-(diethylamino)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrazol-4-amine
CID 75415577
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethylpyrazol-4-amine
CID 43543276
N-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31913122
N-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-4-amine
CID 19625859
4-[[(1-ethylpyrazol-4-yl)amino]methyl]phenol
CID 19627559
1-ethyl-N-(1H-indol-6-ylmethyl)pyrazol-4-amine
CID 102909482
N-[(3-cyclopropylphenyl)methyl]-1-ethylpyrazol-4-amine
CID 79979564
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 80685838
1-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-4-amine
CID 54939751
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 96510824
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 31106692

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpyrazol-4-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpyrazol-4-amine (CID 60870692) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpyrazol-4-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpyrazol-4-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpyrazol-4-amine is CCn1cc(NCc2ccc3c(c2)OCCCO3)cn1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpyrazol-4-amine?
The InChIKey is ZMQYPSDZBHUSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-18-11-13(10-17-18)16-9-12-4-5-14-15(8-12)20-7-3-6-19-14/h4-5,8,10-11,16H,2-3,6-7,9H2,1H3.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpyrazol-4-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpyrazol-4-amine has a molecular weight of 273.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpyrazol-4-amine is sourced from PubChem (CID 60870692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).