2-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carbonylamino)pyrazol-1-yl]pentanoic acid

C16H18N4O5 — CID 138032485

IUPAC2-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carbonylamino)pyrazol-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)n1ccc(NC(=O)c2ccc3c(n2)OCCO3)n1
InChIInChI=1S/C16H18N4O5/c1-2-3-11(16(22)23)20-7-6-13(19-20)18-14(21)10-4-5-12-15(17-10)25-9-8-24-12/h4-7,11H,2-3,8-9H2,1H3,(H,22,23)(H,18,19,21)
InChIKeyBVOTXITWGLULDF-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.73
Rot. Bonds6

About 2-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carbonylamino)pyrazol-1-yl]pentanoic acid

2-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carbonylamino)pyrazol-1-yl]pentanoic acid (PubChem CID 138032485) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carbonylamino)pyrazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carbonylamino)pyrazol-1-yl]pentanoic acid
PubChem CID138032485
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name2-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carbonylamino)pyrazol-1-yl]pentanoic acid
SMILESCCCC(C(=O)O)n1ccc(NC(=O)c2ccc3c(n2)OCCO3)n1
InChIInChI=1S/C16H18N4O5/c1-2-3-11(16(22)23)20-7-6-13(19-20)18-14(21)10-4-5-12-15(17-10)25-9-8-24-12/h4-7,11H,2-3,8-9H2,1H3,(H,22,23)(H,18,19,21)
InChIKeyBVOTXITWGLULDF-UHFFFAOYSA-N
XLogP1.73
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carbonylamino)pyrazol-1-yl]pentanoic acid?
The IUPAC name of 2-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carbonylamino)pyrazol-1-yl]pentanoic acid (CID 138032485) is 2-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carbonylamino)pyrazol-1-yl]pentanoic acid.
What is the SMILES notation for 2-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carbonylamino)pyrazol-1-yl]pentanoic acid?
The canonical SMILES for 2-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carbonylamino)pyrazol-1-yl]pentanoic acid is CCCC(C(=O)O)n1ccc(NC(=O)c2ccc3c(n2)OCCO3)n1.
What is the InChIKey of 2-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carbonylamino)pyrazol-1-yl]pentanoic acid?
The InChIKey is BVOTXITWGLULDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-2-3-11(16(22)23)20-7-6-13(19-20)18-14(21)10-4-5-12-15(17-10)25-9-8-24-12/h4-7,11H,2-3,8-9H2,1H3,(H,22,23)(H,18,19,21).
What are the key properties of 2-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carbonylamino)pyrazol-1-yl]pentanoic acid?
2-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carbonylamino)pyrazol-1-yl]pentanoic acid has a molecular weight of 346.34 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carbonylamino)pyrazol-1-yl]pentanoic acid is sourced from PubChem (CID 138032485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).