2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)pyrazol-1-yl]acetic acid

C14H13N3O5 — CID 119230778

IUPAC2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)C2COc3ccccc3O2)n1
InChIInChI=1S/C14H13N3O5/c18-13(19)7-17-6-5-12(16-17)15-14(20)11-8-21-9-3-1-2-4-10(9)22-11/h1-6,11H,7-8H2,(H,18,19)(H,15,16,20)
InChIKeyYJQKHLQWKCWKTJ-UHFFFAOYSA-N
MW303.27 g/mol
LogP0.75
Rot. Bonds4

About 2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)pyrazol-1-yl]acetic acid

2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)pyrazol-1-yl]acetic acid (PubChem CID 119230778) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)pyrazol-1-yl]acetic acid
PubChem CID119230778
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)C2COc3ccccc3O2)n1
InChIInChI=1S/C14H13N3O5/c18-13(19)7-17-6-5-12(16-17)15-14(20)11-8-21-9-3-1-2-4-10(9)22-11/h1-6,11H,7-8H2,(H,18,19)(H,15,16,20)
InChIKeyYJQKHLQWKCWKTJ-UHFFFAOYSA-N
XLogP0.75
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94811681
2-[3-(2,3-dihydro-1,4-benzoxathiine-2-carbonylamino)pyrazol-1-yl]acetic acid
CID 119230953
2-[3-[[(2S)-5-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 124569905
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001
(3R)-N-(6-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 886351
(3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1084125
N-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114309728
N-(4-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108797604
2-[3-[[(1S,2S)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]acetic acid
CID 129380619
N-(1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2950293
N-[2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 60653541
(3R)-N-(2-benzylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2408250

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)pyrazol-1-yl]acetic acid (CID 119230778) is 2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc(NC(=O)C2COc3ccccc3O2)n1.
What is the InChIKey of 2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)pyrazol-1-yl]acetic acid?
The InChIKey is YJQKHLQWKCWKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c18-13(19)7-17-6-5-12(16-17)15-14(20)11-8-21-9-3-1-2-4-10(9)22-11/h1-6,11H,7-8H2,(H,18,19)(H,15,16,20).
What are the key properties of 2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)pyrazol-1-yl]acetic acid?
2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)pyrazol-1-yl]acetic acid has a molecular weight of 303.27 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119230778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).