3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid

C13H11ClN2O4 — CID 117475202

IUPAC3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
SMILESCc1c(Cl)cc2c(c1-c1cc(C(=O)O)[nH]n1)OCCO2
InChIInChI=1S/C13H11ClN2O4/c1-6-7(14)4-10-12(20-3-2-19-10)11(6)8-5-9(13(17)18)16-15-8/h4-5H,2-3H2,1H3,(H,15,16)(H,17,18)
InChIKeyIFCUDSXYUGHZMQ-UHFFFAOYSA-N
MW294.69 g/mol
LogP2.51
Rot. Bonds2

About 3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid

3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117475202) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is 3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID117475202
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Name3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
SMILESCc1c(Cl)cc2c(c1-c1cc(C(=O)O)[nH]n1)OCCO2
InChIInChI=1S/C13H11ClN2O4/c1-6-7(14)4-10-12(20-3-2-19-10)11(6)8-5-9(13(17)18)16-15-8/h4-5H,2-3H2,1H3,(H,15,16)(H,17,18)
InChIKeyIFCUDSXYUGHZMQ-UHFFFAOYSA-N
XLogP2.51
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid
CID 117475203
3-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117449628
3-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)-1H-pyrazole-5-carboxylic acid
CID 136931040
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-carboxylic acid
CID 117404393
3-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1H-pyrazole-5-carboxylic acid
CID 117493519
3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117404383
3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2-oxazol-5-amine
CID 117420567
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117367294
1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-one
CID 117353955
3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazole-5-carboxylic acid
CID 117471857
3-(4-chloro-2,6-difluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117400123
3-(3,6-dichloro-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117439401

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid (CID 117475202) is 3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid is Cc1c(Cl)cc2c(c1-c1cc(C(=O)O)[nH]n1)OCCO2.
What is the InChIKey of 3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is IFCUDSXYUGHZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c1-6-7(14)4-10-12(20-3-2-19-10)11(6)8-5-9(13(17)18)16-15-8/h4-5H,2-3H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid?
3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 294.69 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117475202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).