methyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate

C15H15N3O4 — CID 705951

IUPACmethyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc3c(c2)CCN3C(C)=O)cc1O
InChIInChI=1S/C15H15N3O4/c1-9(19)17-6-5-10-7-11(3-4-12(10)17)18-8-13(20)14(16-18)15(21)22-2/h3-4,7-8,20H,5-6H2,1-2H3
InChIKeyXZHUPIKVUNTZKK-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.27
Rot. Bonds2

About methyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate

methyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate (PubChem CID 705951) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is methyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate
PubChem CID705951
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Namemethyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc3c(c2)CCN3C(C)=O)cc1O
InChIInChI=1S/C15H15N3O4/c1-9(19)17-6-5-10-7-11(3-4-12(10)17)18-8-13(20)14(16-18)15(21)22-2/h3-4,7-8,20H,5-6H2,1-2H3
InChIKeyXZHUPIKVUNTZKK-UHFFFAOYSA-N
XLogP1.27
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate?
The IUPAC name of methyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate (CID 705951) is methyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate is COC(=O)c1nn(-c2ccc3c(c2)CCN3C(C)=O)cc1O.
What is the InChIKey of methyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate?
The InChIKey is XZHUPIKVUNTZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-9(19)17-6-5-10-7-11(3-4-12(10)17)18-8-13(20)14(16-18)15(21)22-2/h3-4,7-8,20H,5-6H2,1-2H3.
What are the key properties of methyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate?
methyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate has a molecular weight of 301.30 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxypyrazole-3-carboxylate is sourced from PubChem (CID 705951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).