3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyrazole-5-carboxylic acid

C15H14N2O4 — CID 117461629

IUPAC3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)OC2(CCCC2)O3)n[nH]1
InChIInChI=1S/C15H14N2O4/c18-14(19)11-8-10(16-17-11)9-3-4-12-13(7-9)21-15(20-12)5-1-2-6-15/h3-4,7-8H,1-2,5-6H2,(H,16,17)(H,18,19)
InChIKeyFZQATZIQVRRFEG-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.82
Rot. Bonds2

About 3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyrazole-5-carboxylic acid

3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyrazole-5-carboxylic acid (PubChem CID 117461629) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyrazole-5-carboxylic acid
PubChem CID117461629
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)OC2(CCCC2)O3)n[nH]1
InChIInChI=1S/C15H14N2O4/c18-14(19)11-8-10(16-17-11)9-3-4-12-13(7-9)21-15(20-12)5-1-2-6-15/h3-4,7-8H,1-2,5-6H2,(H,16,17)(H,18,19)
InChIKeyFZQATZIQVRRFEG-UHFFFAOYSA-N
XLogP2.82
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-dihydro-2-benzofuran-5-yl)-1H-pyrazole-5-carboxylic acid
CID 82390931
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3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid
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3-[4-(1-methoxycyclopropyl)phenyl]-1H-pyrazole-5-carboxylic acid
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3-(3-bromo-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
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3-(3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
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3-(4-hydroxy-3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 135658624
3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrazole-5-carboxylic acid
CID 115111319
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-carboxylic acid
CID 117404393
3-(3-amino-4-chlorophenyl)-1H-pyrazole-5-carboxylic acid
CID 115111306
3-(4-cyclobutyloxyphenyl)-1H-pyrazole-5-carboxylic acid
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3-(4-cyclohexyl-3-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117465772

Frequently Asked Questions

What is the IUPAC name of 3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyrazole-5-carboxylic acid (CID 117461629) is 3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc3c(c2)OC2(CCCC2)O3)n[nH]1.
What is the InChIKey of 3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyrazole-5-carboxylic acid?
The InChIKey is FZQATZIQVRRFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c18-14(19)11-8-10(16-17-11)9-3-4-12-13(7-9)21-15(20-12)5-1-2-6-15/h3-4,7-8H,1-2,5-6H2,(H,16,17)(H,18,19).
What are the key properties of 3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyrazole-5-carboxylic acid?
3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyrazole-5-carboxylic acid has a molecular weight of 286.29 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117461629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).