3-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazole-5-carboxylic acid

C14H13ClN2O4 — CID 117493519

IUPAC3-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazole-5-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)[nH]n2)cc(Cl)c2c1OCCCO2
InChIInChI=1S/C14H13ClN2O4/c1-7-8(10-6-11(14(18)19)17-16-10)5-9(15)13-12(7)20-3-2-4-21-13/h5-6H,2-4H2,1H3,(H,16,17)(H,18,19)
InChIKeyKUOPIIJMMZTKNG-UHFFFAOYSA-N
MW308.72 g/mol
LogP2.90
Rot. Bonds2

About 3-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazole-5-carboxylic acid

3-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117493519) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is 3-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID117493519
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name3-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazole-5-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)[nH]n2)cc(Cl)c2c1OCCCO2
InChIInChI=1S/C14H13ClN2O4/c1-7-8(10-6-11(14(18)19)17-16-10)5-9(15)13-12(7)20-3-2-4-21-13/h5-6H,2-4H2,1H3,(H,16,17)(H,18,19)
InChIKeyKUOPIIJMMZTKNG-UHFFFAOYSA-N
XLogP2.90
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazole-5-carboxylic acid with MolForge

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Related Compounds

3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117475202
3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117404383
1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid
CID 117477995
3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid
CID 117475203
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-carboxylic acid
CID 117404393
3-(5-carboxy-2,3-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117404379
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117367294
3-(3-chloro-2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 136991923
5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2-oxazole-3-carboxylic acid
CID 117473771
3-(2-chloro-4-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 137017195
3-(2,3-dichlorophenyl)-1H-pyrazole-5-carboxylic acid
CID 83395870
3-(2-chloro-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592198

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazole-5-carboxylic acid (CID 117493519) is 3-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazole-5-carboxylic acid is Cc1c(-c2cc(C(=O)O)[nH]n2)cc(Cl)c2c1OCCCO2.
What is the InChIKey of 3-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is KUOPIIJMMZTKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c1-7-8(10-6-11(14(18)19)17-16-10)5-9(15)13-12(7)20-3-2-4-21-13/h5-6H,2-4H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazole-5-carboxylic acid?
3-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 308.72 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117493519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).