5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3-carboxylic acid

C14H13ClN2O4 — CID 117493530

IUPAC5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccc2c(c1Cl)OCCCO2
InChIInChI=1S/C14H13ClN2O4/c1-17-10(7-9(16-17)14(18)19)8-3-4-11-13(12(8)15)21-6-2-5-20-11/h3-4,7H,2,5-6H2,1H3,(H,18,19)
InChIKeyAJJCECZYHUZQPK-UHFFFAOYSA-N
MW308.72 g/mol
LogP2.60
Rot. Bonds2

About 5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3-carboxylic acid

5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117493530) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is 5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117493530
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1ccc2c(c1Cl)OCCCO2
InChIInChI=1S/C14H13ClN2O4/c1-17-10(7-9(16-17)14(18)19)8-3-4-11-13(12(8)15)21-6-2-5-20-11/h3-4,7H,2,5-6H2,1H3,(H,18,19)
InChIKeyAJJCECZYHUZQPK-UHFFFAOYSA-N
XLogP2.60
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3-carboxylic acid 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

5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117468837
5-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117465705
5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazole-3-carboxylic acid
CID 117497729
1-methyl-5-(4-methyl-1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid
CID 117404407
5-(2-chloro-3-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117420559
5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117481035
5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrazole-3-carboxylic acid
CID 117489528
5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117380089
5-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 136928655
5-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrazole-3-carboxylic acid
CID 117491488
5-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 136998301
1-methyl-5-(7-methyl-2,3-dihydro-1H-inden-4-yl)pyrazole-3-carboxylic acid
CID 117394178

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3-carboxylic acid (CID 117493530) is 5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1ccc2c(c1Cl)OCCCO2.
What is the InChIKey of 5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is AJJCECZYHUZQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c1-17-10(7-9(16-17)14(18)19)8-3-4-11-13(12(8)15)21-6-2-5-20-11/h3-4,7H,2,5-6H2,1H3,(H,18,19).
What are the key properties of 5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3-carboxylic acid?
5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 308.72 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117493530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).