5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid

C12H8ClFN2O4 — CID 117481035

IUPAC5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc2c(c(Cl)c1F)OCO2
InChIInChI=1S/C12H8ClFN2O4/c1-16-7(3-6(15-16)12(17)18)5-2-8-11(20-4-19-8)9(13)10(5)14/h2-3H,4H2,1H3,(H,17,18)
InChIKeyINXXTQHAXVRVLU-UHFFFAOYSA-N
MW298.66 g/mol
LogP2.31
Rot. Bonds2

About 5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid

5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117481035) has the molecular formula C12H8ClFN2O4 and a molecular weight of 298.66 g/mol. Its IUPAC name is 5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117481035
Molecular FormulaC12H8ClFN2O4
Molecular Weight298.66 g/mol
Exact Mass298.02
IUPAC Name5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)cc1-c1cc2c(c(Cl)c1F)OCO2
InChIInChI=1S/C12H8ClFN2O4/c1-16-7(3-6(15-16)12(17)18)5-2-8-11(20-4-19-8)9(13)10(5)14/h2-3H,4H2,1H3,(H,17,18)
InChIKeyINXXTQHAXVRVLU-UHFFFAOYSA-N
XLogP2.31
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.66
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrazole-3-carboxylic acid
CID 117497729
5-(7-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117414535
1-methyl-5-(4-methyl-1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid
CID 117404407
5-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3-carboxylic acid
CID 117493530
1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid
CID 115111505
5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136992126
5-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1-methylpyrazole-3-carboxylic acid
CID 117491488
5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117383215
5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117425068
5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117474692
5-(3-chloro-5-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136992118
5-(4-chloro-3-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117458112

Frequently Asked Questions

What is the IUPAC name of 5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid (CID 117481035) is 5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1cc2c(c(Cl)c1F)OCO2.
What is the InChIKey of 5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is INXXTQHAXVRVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2O4/c1-16-7(3-6(15-16)12(17)18)5-2-8-11(20-4-19-8)9(13)10(5)14/h2-3H,4H2,1H3,(H,17,18).
What are the key properties of 5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid?
5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 298.66 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-chloro-6-fluoro-1,3-benzodioxol-5-yl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117481035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).