3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3,4-diamine

C13H16N4O2 — CID 103077918

IUPAC3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3,4-diamine
SMILESCn1cc(N)c(Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C13H16N4O2/c1-17-8-10(14)13(16-17)15-9-3-4-11-12(7-9)19-6-2-5-18-11/h3-4,7-8H,2,5-6,14H2,1H3,(H,15,16)
InChIKeyGMCMHMMJTDOYQS-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.91
Rot. Bonds2

About 3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3,4-diamine

3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3,4-diamine (PubChem CID 103077918) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3,4-diamine.

Molecular Properties

Compound Name3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3,4-diamine
PubChem CID103077918
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3,4-diamine
SMILESCn1cc(N)c(Nc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C13H16N4O2/c1-17-8-10(14)13(16-17)15-9-3-4-11-12(7-9)19-6-2-5-18-11/h3-4,7-8H,2,5-6,14H2,1H3,(H,15,16)
InChIKeyGMCMHMMJTDOYQS-UHFFFAOYSA-N
XLogP1.91
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxypyridine-2,3-diamine
CID 115320330
3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine
CID 63076938
2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine
CID 106889855
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5-diamine
CID 79915694
1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-iodobenzene-1,4-diamine
CID 66094966
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine
CID 19135035
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine-2,4-diamine
CID 116796215
4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80747835
5-chloro-4-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80747944
3-bromo-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridin-2-amine
CID 114836561
N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 66116369
5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxylic acid
CID 114405280

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3,4-diamine?
The IUPAC name of 3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3,4-diamine (CID 103077918) is 3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3,4-diamine.
What is the SMILES notation for 3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3,4-diamine?
The canonical SMILES for 3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3,4-diamine is Cn1cc(N)c(Nc2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of 3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3,4-diamine?
The InChIKey is GMCMHMMJTDOYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-17-8-10(14)13(16-17)15-9-3-4-11-12(7-9)19-6-2-5-18-11/h3-4,7-8H,2,5-6,14H2,1H3,(H,15,16).
What are the key properties of 3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3,4-diamine?
3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3,4-diamine has a molecular weight of 260.30 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3,4-diamine is sourced from PubChem (CID 103077918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).