ethyl 1-methyl-4H-pyrazolo[1,5-a]indol-1-ium-2-carboxylate

C14H15N2O2+ — CID 10548517

IUPACethyl 1-methyl-4H-pyrazolo[1,5-a]indol-1-ium-2-carboxylate
SMILESCCOC(=O)c1cc2n([n+]1C)-c1ccccc1C2
InChIInChI=1S/C14H15N2O2/c1-3-18-14(17)13-9-11-8-10-6-4-5-7-12(10)16(11)15(13)2/h4-7,9H,3,8H2,1-2H3/q+1
InChIKeyJACCUSKXEFVRQH-UHFFFAOYSA-N
MW243.29 g/mol
LogP1.38
Rot. Bonds2

About ethyl 1-methyl-4H-pyrazolo[1,5-a]indol-1-ium-2-carboxylate

ethyl 1-methyl-4H-pyrazolo[1,5-a]indol-1-ium-2-carboxylate (PubChem CID 10548517) has the molecular formula C14H15N2O2+ and a molecular weight of 243.29 g/mol. Its IUPAC name is ethyl 1-methyl-4H-pyrazolo[1,5-a]indol-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4H-pyrazolo[1,5-a]indol-1-ium-2-carboxylate
PubChem CID10548517
Molecular FormulaC14H15N2O2+
Molecular Weight243.29 g/mol
Exact Mass243.11
IUPAC Nameethyl 1-methyl-4H-pyrazolo[1,5-a]indol-1-ium-2-carboxylate
SMILESCCOC(=O)c1cc2n([n+]1C)-c1ccccc1C2
InChIInChI=1S/C14H15N2O2/c1-3-18-14(17)13-9-11-8-10-6-4-5-7-12(10)16(11)15(13)2/h4-7,9H,3,8H2,1-2H3/q+1
InChIKeyJACCUSKXEFVRQH-UHFFFAOYSA-N
XLogP1.38
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,5-dimethyl-1-phenylpyrazol-2-ium-3-carboxylate;hydrogen sulfate
CID 10882427
ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate
CID 82775125
ethyl 1-methyl-4H-pyrrolo[1,2-a]indole-6-carboxylate
CID 11608421
ethyl 1-methylquinolin-1-ium-2-carboxylate bromide
CID 44887632
ethyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2,5-dimethylpyrazol-2-ium-3-carboxylate;yttrium
CID 159562779
ethyl 1H-indene-2-carboxylate
CID 15378309
ethyl 1-acetyl-2-oxo-3H-indole-6-carboxylate
CID 145183104
ethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate
CID 3516952
ethyl 1-(2-methylphenyl)pyrrole-2-carboxylate
CID 11436139
ethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate
CID 19686763
CID 11389679
CID 11389679
ethyl 1-(2-methylphenyl)-6-oxopyridine-3-carboxylate
CID 11499855

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4H-pyrazolo[1,5-a]indol-1-ium-2-carboxylate?
The IUPAC name of ethyl 1-methyl-4H-pyrazolo[1,5-a]indol-1-ium-2-carboxylate (CID 10548517) is ethyl 1-methyl-4H-pyrazolo[1,5-a]indol-1-ium-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4H-pyrazolo[1,5-a]indol-1-ium-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-4H-pyrazolo[1,5-a]indol-1-ium-2-carboxylate is CCOC(=O)c1cc2n([n+]1C)-c1ccccc1C2.
What is the InChIKey of ethyl 1-methyl-4H-pyrazolo[1,5-a]indol-1-ium-2-carboxylate?
The InChIKey is JACCUSKXEFVRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N2O2/c1-3-18-14(17)13-9-11-8-10-6-4-5-7-12(10)16(11)15(13)2/h4-7,9H,3,8H2,1-2H3/q+1.
What are the key properties of ethyl 1-methyl-4H-pyrazolo[1,5-a]indol-1-ium-2-carboxylate?
ethyl 1-methyl-4H-pyrazolo[1,5-a]indol-1-ium-2-carboxylate has a molecular weight of 243.29 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4H-pyrazolo[1,5-a]indol-1-ium-2-carboxylate is sourced from PubChem (CID 10548517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).