(3,5-dihydroxy-2-methyl-4-oxopentyl) indazole-1-carboxylate

C14H16N2O5 — CID 141178760

IUPAC(3,5-dihydroxy-2-methyl-4-oxopentyl) indazole-1-carboxylate
SMILESCC(COC(=O)n1ncc2ccccc21)C(O)C(=O)CO
InChIInChI=1S/C14H16N2O5/c1-9(13(19)12(18)7-17)8-21-14(20)16-11-5-3-2-4-10(11)6-15-16/h2-6,9,13,17,19H,7-8H2,1H3
InChIKeyQAWZKLQHDHPZKS-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.58
Rot. Bonds5

About (3,5-dihydroxy-2-methyl-4-oxopentyl) indazole-1-carboxylate

(3,5-dihydroxy-2-methyl-4-oxopentyl) indazole-1-carboxylate (PubChem CID 141178760) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is (3,5-dihydroxy-2-methyl-4-oxopentyl) indazole-1-carboxylate.

Molecular Properties

Compound Name(3,5-dihydroxy-2-methyl-4-oxopentyl) indazole-1-carboxylate
PubChem CID141178760
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name(3,5-dihydroxy-2-methyl-4-oxopentyl) indazole-1-carboxylate
SMILESCC(COC(=O)n1ncc2ccccc21)C(O)C(=O)CO
InChIInChI=1S/C14H16N2O5/c1-9(13(19)12(18)7-17)8-21-14(20)16-11-5-3-2-4-10(11)6-15-16/h2-6,9,13,17,19H,7-8H2,1H3
InChIKeyQAWZKLQHDHPZKS-UHFFFAOYSA-N
XLogP0.58
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-2-methyl-4-oxopentyl) indazole-1-carboxylate?
The IUPAC name of (3,5-dihydroxy-2-methyl-4-oxopentyl) indazole-1-carboxylate (CID 141178760) is (3,5-dihydroxy-2-methyl-4-oxopentyl) indazole-1-carboxylate.
What is the SMILES notation for (3,5-dihydroxy-2-methyl-4-oxopentyl) indazole-1-carboxylate?
The canonical SMILES for (3,5-dihydroxy-2-methyl-4-oxopentyl) indazole-1-carboxylate is CC(COC(=O)n1ncc2ccccc21)C(O)C(=O)CO.
What is the InChIKey of (3,5-dihydroxy-2-methyl-4-oxopentyl) indazole-1-carboxylate?
The InChIKey is QAWZKLQHDHPZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-9(13(19)12(18)7-17)8-21-14(20)16-11-5-3-2-4-10(11)6-15-16/h2-6,9,13,17,19H,7-8H2,1H3.
What are the key properties of (3,5-dihydroxy-2-methyl-4-oxopentyl) indazole-1-carboxylate?
(3,5-dihydroxy-2-methyl-4-oxopentyl) indazole-1-carboxylate has a molecular weight of 292.29 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-2-methyl-4-oxopentyl) indazole-1-carboxylate is sourced from PubChem (CID 141178760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).