3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole

C13H14N2O2 — CID 82115637

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole
SMILESCc1cc(-c2ccc3c(c2)OCCCO3)n[nH]1
InChIInChI=1S/C13H14N2O2/c1-9-7-11(15-14-9)10-3-4-12-13(8-10)17-6-2-5-16-12/h3-4,7-8H,2,5-6H2,1H3,(H,14,15)
InChIKeyOYQLVSHBTIFQLI-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.55
Rot. Bonds1

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole (PubChem CID 82115637) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole
PubChem CID82115637
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole
SMILESCc1cc(-c2ccc3c(c2)OCCCO3)n[nH]1
InChIInChI=1S/C13H14N2O2/c1-9-7-11(15-14-9)10-3-4-12-13(8-10)17-6-2-5-16-12/h3-4,7-8H,2,5-6H2,1H3,(H,14,15)
InChIKeyOYQLVSHBTIFQLI-UHFFFAOYSA-N
XLogP2.55
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethyl-1H-pyridazin-6-one
CID 106515201
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82124091
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propan-2-yl-1H-pyrazol-3-amine
CID 63048823
[3-(3,4-dihydro-2H-chromen-6-yl)-1H-pyrazol-5-yl]methanamine
CID 82474070
5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole
CID 80645898
3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine
CID 43583883
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
CID 82129027
4-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophen-2-yl]-5-methyl-2H-triazole
CID 146557698
2-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazole
CID 102974620
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1,3-thiazol-2-amine
CID 9441746
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrimidine-2-thione
CID 106515203
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole-4-carbaldehyde
CID 82118021

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole (CID 82115637) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole is Cc1cc(-c2ccc3c(c2)OCCCO3)n[nH]1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole?
The InChIKey is OYQLVSHBTIFQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-7-11(15-14-9)10-3-4-12-13(8-10)17-6-2-5-16-12/h3-4,7-8H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole has a molecular weight of 230.27 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole is sourced from PubChem (CID 82115637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).