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

C13H10ClFN2O4 — CID 117497729

IUPAC5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc2c(c(Cl)c1F)OCCO2
InChIInChI=1S/C13H10ClFN2O4/c1-17-8(5-7(16-17)13(18)19)6-4-9-12(10(14)11(6)15)21-3-2-20-9/h4-5H,2-3H2,1H3,(H,18,19)
InChIKeyMBXHDIATUAVZJH-UHFFFAOYSA-N
MW312.68 g/mol
LogP2.35
Rot. Bonds2

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

5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117497729) has the molecular formula C13H10ClFN2O4 and a molecular weight of 312.68 g/mol. Its IUPAC name is 5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117497729
Molecular FormulaC13H10ClFN2O4
Molecular Weight312.68 g/mol
Exact Mass312.03
IUPAC Name5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc2c(c(Cl)c1F)OCCO2
InChIInChI=1S/C13H10ClFN2O4/c1-17-8(5-7(16-17)13(18)19)6-4-9-12(10(14)11(6)15)21-3-2-20-9/h4-5H,2-3H2,1H3,(H,18,19)
InChIKeyMBXHDIATUAVZJH-UHFFFAOYSA-N
XLogP2.35
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.68
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117481035
5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3-carboxylic acid
CID 117493530
5-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 136928655
5-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117468837
5-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrazole-3-carboxylic acid
CID 117491488
5-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 117465705
5-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 136998301
1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid
CID 115111505
5-[8-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1-methylpyrazole-3-carboxylic acid
CID 117489528
5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136992126
5-(7-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117414535
5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117383215

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazole-3-carboxylic acid (CID 117497729) is 5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1cc2c(c(Cl)c1F)OCCO2.
What is the InChIKey of 5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is MBXHDIATUAVZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O4/c1-17-8(5-7(16-17)13(18)19)6-4-9-12(10(14)11(6)15)21-3-2-20-9/h4-5H,2-3H2,1H3,(H,18,19).
What are the key properties of 5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazole-3-carboxylic acid?
5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 312.68 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117497729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).